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

• ChemBase编号: 376210
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1cn(nc1)c1c(C)cccc1)C)c1c(C)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C30H34N4O3/c1-21-10-4-8-14-25(21)30(17-28(36)34(29(30)37)24-12-6-7-13-24)16-27(35)32(3)19-23-18-31-33(20-23)26-15-9-5-11-22(26)2/h4-5,8-11,14-15,18,20,24H,6-7,12-13,16-17,19H2,1-3H3
• InChIKey: SOERBTQRJAZMCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.569592
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4195504
• LogD (pH = 7.4): 4.4195814
• Log P: 4.419582
• 摩尔折射率: 143.7005 cm^3
• 极化性: 55.495007 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -7.11
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7