5-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 691072
• Molecular Formular: C25H34N6O3
• Molecular Mass: 466.57586
• Monoisotopic Mass: 466.26923898
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1nc2c([nH]1)cccc2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1nc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C25H34N6O3/c1-17(2)10-14-31-21-11-13-30(16-18(21)24(29-31)25(33)26-12-15-34-3)23(32)9-8-22-27-19-6-4-5-7-20(19)28-22/h4-7,17H,8-16H2,1-3H3,(H,26,33)(H,27,28)
• InChIKey: LLEKFTMQGVBIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.821141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5217763
• LogD (pH = 7.4): 1.75147
• Log P: 1.7554716
• Molar Refractivity: 141.8004 cm^3
• Polarizability: 50.75811 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.15
• LOG S: -6.19
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 8