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methyl 3-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
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ChemBase ID:
470615
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Molecular Formular:
C23H27N5O3S
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Molecular Mass:
453.55718
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Monoisotopic Mass:
453.18346075
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CC1CC1)C(=O)NCCC(=O)OC
Canonical SMILES:
COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)CC1CC1
InChI:
InChI=1S/C23H27N5O3S/c1-31-21(29)8-10-24-23(30)22-16-13-27(11-9-18(16)28(26-22)12-15-6-7-15)14-20-25-17-4-2-3-5-19(17)32-20/h2-5,15H,6-14H2,1H3,(H,24,30)
InChIKey:
VIGHXHHKFWSMFQ-UHFFFAOYSA-N
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Cite this record
CBID:470615 http://www.chembase.cn/molecule-470615.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 3-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
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IUPAC Traditional name
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methyl 3-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
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Synonyms
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methyl N-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate
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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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14.107037
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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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LogD (pH = 5.5)
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1.3728545
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LogD (pH = 7.4)
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2.0892274
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Log P
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2.1131904
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Molar Refractivity
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132.9101 cm3
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Polarizability
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47.65453 Å3
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Polar Surface Area
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89.35 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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2.67
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LOG S
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-5.42
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Polar Surface Area
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89.35 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent