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

• ChemBase编号: 657755
• 分子式: C24H24N4
• 平均质量: 368.47416
• 单一同位素质量: 368.20009679
• SMILES: n1(nc(c(c1)CNCc1cnccc1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCc1cccnc1)C
• InChI: InChI=1S/C24H24N4/c1-18-10-11-19(2)23(13-18)28-17-22(16-26-15-20-7-6-12-25-14-20)24(27-28)21-8-4-3-5-9-21/h3-14,17,26H,15-16H2,1-2H3
• InChIKey: RCJZHECAVNRLRA-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}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3599243
• LogD (pH = 7.4): 4.02624
• Log P: 5.184132
• 摩尔折射率: 114.97 cm^3
• 极化性: 45.947445 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: 4.02
• LOG S: -5.67
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6