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

• ChemBase编号: 501377
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(N2C(=O)CCC2)ccc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C24H26N4O2/c1-16-8-4-5-11-22(16)28-18(3)21(15-25-28)17(2)26-24(30)19-9-6-10-20(14-19)27-13-7-12-23(27)29/h4-6,8-11,14-15,17H,7,12-13H2,1-3H3,(H,26,30)
• InChIKey: ZABPFBZSPPCJTF-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}-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.639116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3160973
• LogD (pH = 7.4): 3.3161898
• Log P: 3.316191
• 摩尔折射率: 118.4913 cm^3
• 极化性: 44.870167 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.6
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5