{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 695691
• 分子式: C25H26N4
• 平均质量: 382.50074
• 单一同位素质量: 382.21574685
• SMILES: n1(nc(c(c1)CNCc1nc(ccc1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CNCc1cccc(n1)C)c1ccccc1)C
• InChI: InChI=1S/C25H26N4/c1-18-12-13-19(2)24(14-18)29-17-22(25(28-29)21-9-5-4-6-10-21)15-26-16-23-11-7-8-20(3)27-23/h4-14,17,26H,15-16H2,1-3H3
• InChIKey: PGWCRVRIWAKILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[(6-methylpyridin-2-yl)methyl]amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1515713
• LogD (pH = 7.4): 4.8600073
• Log P: 5.3969746
• 摩尔折射率: 119.0393 cm^3
• 极化性: 47.71382 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.61
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6