N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1H-indole-3-carboxamide

• ChemBase编号: 843454
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1c[nH]c2c1cccc2)C)CC
• InChI: InChI=1S/C18H22N4O/c1-4-13(5-2)22-17(10-12(3)21-22)20-18(23)15-11-19-16-9-7-6-8-14(15)16/h6-11,13,19H,4-5H2,1-3H3,(H,20,23)
• InChIKey: YEEZVQPRMMKPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1H-indole-3-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-1H-indole-3-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.71421
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6302745
• LogD (pH = 7.4): 3.6308324
• Log P: 3.6308417
• 摩尔折射率: 103.6416 cm^3
• 极化性: 35.860676 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.52
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5