5-(1H-1,3-benzodiazol-2-ylmethyl)-N-cyclopentyl-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 824179
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1nc2c([nH]1)cccc2)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H32N6O/c1-16(2)13-30-21-11-12-29(15-22-26-19-9-5-6-10-20(19)27-22)14-18(21)23(28-30)24(31)25-17-7-3-4-8-17/h5-6,9-10,16-17H,3-4,7-8,11-15H2,1-2H3,(H,25,31)(H,26,27)
• InChIKey: SBJJHJNZWJKWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-2-ylmethyl)-N-cyclopentyl-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-1,3-benzodiazol-2-ylmethyl)-N-cyclopentyl-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-benzimidazol-2-ylmethyl)-N-cyclopentyl-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 133.4122 cm^3
• 极化性: 47.736347 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.479352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7607865
• LogD (pH = 7.4): 3.2065904
• Log P: 3.2167604

Provided by Chembridge

• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.55
• LOG S: -5.44