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

• ChemBase编号: 576585
• 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)c1ccncc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccncc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C22H29N5O2/c1-15(2)13-27-19-9-12-26(22(29)16-7-10-23-11-8-16)14-18(19)20(25-27)21(28)24-17-5-3-4-6-17/h7-8,10-11,15,17H,3-6,9,12-14H2,1-2H3,(H,24,28)
• InChIKey: VESWGSCTMPZEPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9934527
• LogD (pH = 7.4): 1.9962233
• Log P: 1.9962589
• 摩尔折射率: 123.3469 cm^3
• 极化性: 42.078903 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: -5.79
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4