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1-(cyclopropylmethyl)-5-(2,4-difluorobenzoyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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ChemBase ID:
341588
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Molecular Formular:
C22H21F2N5O2S
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Molecular Mass:
457.4962464
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Monoisotopic Mass:
457.13840238
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C(=O)c1c(cc(cc1)F)F)C2)CC1CC1)C(=O)NCc1nccs1
Canonical SMILES:
Fc1ccc(c(c1)F)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
InChI:
InChI=1S/C22H21F2N5O2S/c23-14-3-4-15(17(24)9-14)22(31)28-7-5-18-16(12-28)20(27-29(18)11-13-1-2-13)21(30)26-10-19-25-6-8-32-19/h3-4,6,8-9,13H,1-2,5,7,10-12H2,(H,26,30)
InChIKey:
IDZUMAWODQTPKC-UHFFFAOYSA-N
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Cite this record
CBID:341588 http://www.chembase.cn/molecule-341588.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(cyclopropylmethyl)-5-(2,4-difluorobenzoyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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IUPAC Traditional name
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1-(cyclopropylmethyl)-5-(2,4-difluorobenzoyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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Synonyms
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1-(cyclopropylmethyl)-5-(2,4-difluorobenzoyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.700171
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.1371431
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LogD (pH = 7.4)
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2.1373372
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Log P
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2.1373398
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Molar Refractivity
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126.8692 cm3
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Polarizability
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42.503517 Å3
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.15
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LOG S
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-6.76
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent