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

• ChemBase编号: 604259
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(c(cn1)C(NC(=O)C(n1cccc1)(C)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(C(n1cccc1)(C)C)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C21H26N4O/c1-15-10-6-7-11-19(15)25-17(3)18(14-22-25)16(2)23-20(26)21(4,5)24-12-8-9-13-24/h6-14,16H,1-5H3,(H,23,26)
• InChIKey: NHNKTEJOQSHGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.984818
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1128087
• LogD (pH = 7.4): 4.1129007
• Log P: 4.112902
• 摩尔折射率: 105.3082 cm^3
• 极化性: 40.50167 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.83
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5