5-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 688584
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nc[nH]c2cc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)nc[nH]2)C)NC1CCCC1
• InChI: InChI=1S/C21H24N6O2/c1-26-18-8-9-27(21(29)13-6-7-16-17(10-13)23-12-22-16)11-15(18)19(25-26)20(28)24-14-4-2-3-5-14/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,22,23)(H,24,28)
• InChIKey: VITPDMRTTSWPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopentyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-benzimidazol-5-ylcarbonyl)-N-cyclopentyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1615952
• LogD (pH = 7.4): 1.2545034
• Log P: 1.2558863
• 摩尔折射率: 120.6701 cm^3
• 极化性: 41.76103 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -5.63
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3