N'-(2,3-dimethylphenyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanediamide

• ChemBase编号: 756086
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(ncc(c1)CNC(=O)CC(=O)Nc1c(c(ccc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-15-8-6-9-19(17(15)3)25-22(28)11-21(27)23-12-18-13-24-26(14-18)20-10-5-4-7-16(20)2/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)(H,25,28)
• InChIKey: WAKNOAXLKJHITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.17709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8704426
• LogD (pH = 7.4): 3.8704727
• Log P: 3.8704739
• 摩尔折射率: 112.0819 cm^3
• 极化性: 42.062294 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6