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2-{[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzothiazole
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ChemBase ID:
341627
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Molecular Formular:
C25H26N6OS
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Molecular Mass:
458.57854
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Monoisotopic Mass:
458.18888048
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)Cc1ccncc1)CCN(C2)Cc1nc2c(s1)cccc2)C(=O)N1CCCC1
Canonical SMILES:
O=C(c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)Cc1ccncc1)N1CCCC1
InChI:
InChI=1S/C25H26N6OS/c32-25(30-12-3-4-13-30)24-19-16-29(17-23-27-20-5-1-2-6-22(20)33-23)14-9-21(19)31(28-24)15-18-7-10-26-11-8-18/h1-2,5-8,10-11H,3-4,9,12-17H2
InChIKey:
RBZCXZPHAOMARP-UHFFFAOYSA-N
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Cite this record
CBID:341627 http://www.chembase.cn/molecule-341627.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzothiazole
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IUPAC Traditional name
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2-{[1-(pyridin-4-ylmethyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzothiazole
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Synonyms
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5-(1,3-benzothiazol-2-ylmethyl)-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.7206348
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LogD (pH = 7.4)
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2.5825212
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Log P
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2.6079972
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Molar Refractivity
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140.3084 cm3
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Polarizability
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50.038258 Å3
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Polar Surface Area
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67.15 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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1.97
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LOG S
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-4.25
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Polar Surface Area
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67.15 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent