N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 603064
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1cc(c(c(c1)OC)OC)OC)C)C)c1c(C)cccc1
• Canonical SMILES: COc1cc(CC(=O)NC(c2cnn(c2C)c2ccccc2C)C)cc(c1OC)OC
• InChI: InChI=1S/C24H29N3O4/c1-15-9-7-8-10-20(15)27-17(3)19(14-25-27)16(2)26-23(28)13-18-11-21(29-4)24(31-6)22(12-18)30-5/h7-12,14,16H,13H2,1-6H3,(H,26,28)
• InChIKey: KCQQATFDUABDCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4944694
• LogD (pH = 7.4): 3.494562
• Log P: 3.494563
• 摩尔折射率: 121.0581 cm^3
• 极化性: 46.64877 Å^3
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.86
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5