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

• ChemBase编号: 634012
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1ccncc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCc1ccncc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H33N5O2/c1-17(2)15-29-21-11-14-28(22(30)8-7-18-9-12-25-13-10-18)16-20(21)23(27-29)24(31)26-19-5-3-4-6-19/h9-10,12-13,17,19H,3-8,11,14-16H2,1-2H3,(H,26,31)
• InChIKey: TZIHIDOCRGMVCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3044267
• LogD (pH = 7.4): 2.419252
• Log P: 2.4209929
• 摩尔折射率: 131.9993 cm^3
• 极化性: 45.967342 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.79
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6