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

• ChemBase编号: 743101
• 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)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C)C)C
• InChI: InChI=1S/C20H26N4O/c1-13(2)10-15-11-19(24(5)22-15)20(25)23(4)12-18-14(3)16-8-6-7-9-17(16)21-18/h6-9,11,13,21H,10,12H2,1-5H3
• InChIKey: GQWCCISDDCIESL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756243
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4391663
• LogD (pH = 7.4): 3.4392498
• Log P: 3.4392507
• 摩尔折射率: 112.6965 cm^3
• 极化性: 39.278114 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.21
• LOG S: -3.56
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5