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

• ChemBase编号: 688296
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c[nH]c2c1cccc2)C)NC1CCCC1
• InChI: InChI=1S/C22H25N5O2/c1-26-19-10-11-27(22(29)16-12-23-18-9-5-4-8-15(16)18)13-17(19)20(25-26)21(28)24-14-6-2-3-7-14/h4-5,8-9,12,14,23H,2-3,6-7,10-11,13H2,1H3,(H,24,28)
• InChIKey: MJMHSWDORCDHRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.288694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0683894
• LogD (pH = 7.4): 2.0683897
• Log P: 2.0683901
• 摩尔折射率: 122.8461 cm^3
• 极化性: 42.644005 Å^3
• 极化表面积: 83.02 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -6.75
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3