[(1,2-dimethyl-1H-indol-3-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 444535
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: c1(c(n(c2c1cccc2)C)C)CNC(c1c(n(nc1)c1ccccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1c2ccccc2n(c1C)C
• InChI: InChI=1S/C23H26N4/c1-16(21-15-25-27(18(21)3)19-10-6-5-7-11-19)24-14-22-17(2)26(4)23-13-9-8-12-20(22)23/h5-13,15-16,24H,14H2,1-4H3
• InChIKey: JFVYMMDWFKSKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-indol-3-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(1,2-dimethylindol-3-yl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-1-(5-methyl-1-phenyl-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): 1.4792198
• LogD (pH = 7.4): 3.0021348
• Log P: 4.480022
• 摩尔折射率: 112.9817 cm^3
• 极化性: 44.67615 Å^3
• 极化表面积: 34.78 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.98
• 极化表面积: 34.78 Å^2
• 可自由旋转的化学键: 5