[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 786017
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNC(c1c(n(nc1)C)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNC(c1cnn(c1C)C)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H29N5/c1-17-9-11-23(12-10-17)30-16-22(25(28-30)21-8-6-7-18(2)13-21)14-26-19(3)24-15-27-29(5)20(24)4/h6-13,15-16,19,26H,14H2,1-5H3
• InChIKey: QHBHAMIZFPVVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(1,5-dimethylpyrazol-4-yl)ethyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.621761
• LogD (pH = 7.4): 4.285995
• Log P: 5.4458013
• 摩尔折射率: 135.5988 cm^3
• 极化性: 48.96754 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -7.0
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6