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

• ChemBase编号: 347202
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H25N5O3/c1-25-18-8-10-26(21(28)17-12-14-6-3-4-7-16(14)23-17)13-15(18)19(24-25)20(27)22-9-5-11-29-2/h3-4,6-7,12,23H,5,8-11,13H2,1-2H3,(H,22,27)
• InChIKey: AMMHGAJNNUXMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indole-2-carbonyl)-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-indole-2-carbonyl)-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-2-ylcarbonyl)-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.312915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6466728
• LogD (pH = 7.4): 0.646669
• Log P: 0.6466736
• 摩尔折射率: 122.2193 cm^3
• 极化性: 42.230682 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -5.69
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5