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

• ChemBase编号: 750580
• 分子式: C25H26N4
• 平均质量: 382.50074
• 单一同位素质量: 382.21574685
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCc1ncccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCc1ccccn1)c1ccc(cc1)C
• InChI: InChI=1S/C25H26N4/c1-19-9-11-24(12-10-19)29-18-22(17-26-15-13-23-8-3-4-14-27-23)25(28-29)21-7-5-6-20(2)16-21/h3-12,14,16,18,26H,13,15,17H2,1-2H3
• InChIKey: DIUDGRFNVJIJRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3358815
• LogD (pH = 7.4): 3.5254939
• Log P: 5.502617
• 摩尔折射率: 119.1472 cm^3
• 极化性: 47.715084 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.72
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7