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

• ChemBase编号: 790966
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCc1cn(nc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCc1cnn(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N5/c1-18-7-9-23(10-8-18)29-17-22(15-25-12-11-20-14-26-28(3)16-20)24(27-29)21-6-4-5-19(2)13-21/h4-10,13-14,16-17,25H,11-12,15H2,1-3H3
• InChIKey: VYKITVJCMVTJNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9412773
• LogD (pH = 7.4): 3.0142868
• Log P: 5.118326
• 摩尔折射率: 130.7853 cm^3
• 极化性: 47.12516 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.72
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7