3-(2-methoxyphenyl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 694108
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1c(OC)cccc1)C)C)c1c(C)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C23H27N3O2/c1-16-9-5-7-11-21(16)26-18(3)20(15-24-26)17(2)25-23(27)14-13-19-10-6-8-12-22(19)28-4/h5-12,15,17H,13-14H2,1-4H3,(H,25,27)
• InChIKey: ISROCXJJNRSWSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2543807
• LogD (pH = 7.4): 4.254473
• Log P: 4.254474
• 摩尔折射率: 112.7327 cm^3
• 极化性: 43.470737 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -6.05
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6