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

• ChemBase编号: 703719
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccccn1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H29N5O2/c1-15(2)13-27-19-10-12-26(22(29)18-9-5-6-11-23-18)14-17(19)20(25-27)21(28)24-16-7-3-4-8-16/h5-6,9,11,15-16H,3-4,7-8,10,12-14H2,1-2H3,(H,24,28)
• InChIKey: IGTWRYIMKZKRBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3820932
• LogD (pH = 7.4): 2.382109
• Log P: 2.3821092
• 摩尔折射率: 122.9749 cm^3
• 极化性: 42.084415 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.08
• LOG S: -6.17
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4