{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 795117
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1(c(c(c2c1cccc2)CNC(c1cn(nc1)C)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CNC(c1cnn(c1)C)C)C
• InChI: InChI=1S/C20H28N4/c1-14(2)12-24-16(4)19(18-8-6-7-9-20(18)24)11-21-15(3)17-10-22-23(5)13-17/h6-10,13-15,21H,11-12H2,1-5H3
• InChIKey: WZZIFGVFTLHFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}[1-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]-1-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.87929064
• LogD (pH = 7.4): 2.4179528
• Log P: 3.8668053
• 摩尔折射率: 112.1179 cm^3
• 极化性: 39.861885 Å^3
• 极化表面积: 34.78 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: 1
• Log P: 3.45
• LOG S: -3.51
• 极化表面积: 34.78 Å^2
• 可自由旋转的化学键: 6