[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 705845
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)c1c(C)cccc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C24H25N5/c1-17-9-7-8-12-22(17)24-26-14-20(15-27-24)13-25-18(2)23-16-28-29(19(23)3)21-10-5-4-6-11-21/h4-12,14-16,18,25H,13H2,1-3H3
• InChIKey: QHRQZABVFBBKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]({[2-(2-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2876248
• LogD (pH = 7.4): 4.0348644
• Log P: 4.7090573
• 摩尔折射率: 128.9654 cm^3
• 极化性: 46.14423 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.01
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6