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

• ChemBase编号: 849393
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(c(cn1)C(NC(=O)/C=C/c1cc(c(cc1)OC)OC)C)C)c1ncccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)NC(c2cnn(c2C)c2ccccn2)C)ccc1OC
• InChI: InChI=1S/C22H24N4O3/c1-15(18-14-24-26(16(18)2)21-7-5-6-12-23-21)25-22(27)11-9-17-8-10-19(28-3)20(13-17)29-4/h5-15H,1-4H3,(H,25,27)/b11-9+
• InChIKey: IAKDHRAZGRDYNB-PKNBQFBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.040563
• LogD (pH = 7.4): 3.0406888
• Log P: 3.0406902
• 摩尔折射率: 113.4046 cm^3
• 极化性: 42.47505 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.61
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5