1-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 860124
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1c[nH]c2c1cccc2C)C)C
• InChI: InChI=1S/C20H26N4O/c1-13(2)10-16-11-18(24(4)23-16)20(25)21-9-8-15-12-22-19-14(3)6-5-7-17(15)19/h5-7,11-13,22H,8-10H2,1-4H3,(H,21,25)
• InChIKey: KOKBZCAGFYGNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.434777
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5841467
• LogD (pH = 7.4): 3.5842338
• Log P: 3.584235
• 摩尔折射率: 112.6773 cm^3
• 极化性: 39.27976 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6