(2E)-3-(3,4-dimethoxyphenyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}prop-2-enamide

• ChemBase编号: 557168
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: n1(c(c(cn1)C(NC(=O)/C=C/c1cc(c(cc1)OC)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)NC(c2cnn(c2C)c2ccccc2C)C)ccc1OC
• InChI: InChI=1S/C24H27N3O3/c1-16-8-6-7-9-21(16)27-18(3)20(15-25-27)17(2)26-24(28)13-11-19-10-12-22(29-4)23(14-19)30-5/h6-15,17H,1-5H3,(H,26,28)/b13-11+
• InChIKey: FSEYALHCXKQBSO-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}prop-2-enamide
• 别名: (2E)-3-(3,4-dimethoxyphenyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acrylamide

理论计算性质

JChem

• Acid pKa: 15.290882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1772323
• LogD (pH = 7.4): 4.1773252
• Log P: 4.1773267
• 摩尔折射率: 120.2892 cm^3
• 极化性: 45.811092 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.38
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5