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

• ChemBase编号: 677747
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c12c(nn(c1CCN(C(=O)c1nc[nH]c1)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1c[nH]cn1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C20H28N6O2/c1-13(2)10-26-17-7-8-25(20(28)16-9-21-12-22-16)11-15(17)18(24-26)19(27)23-14-5-3-4-6-14/h9,12-14H,3-8,10-11H2,1-2H3,(H,21,22)(H,23,27)
• InChIKey: HPSJWBDEWLMSIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.871938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4745438
• LogD (pH = 7.4): 1.4810838
• Log P: 1.4813116
• 摩尔折射率: 118.0866 cm^3
• 极化性: 39.82878 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -5.72
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4