2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 339214
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C25H27N5O4/c1-34-22-6-3-2-5-19(22)13-23(31)28-20-15-27-29(16-20)17-24(32)26-14-18-8-10-21(11-9-18)30-12-4-7-25(30)33/h2-3,5-6,8-11,15-16H,4,7,12-14,17H2,1H3,(H,26,32)(H,28,31)
• InChIKey: DNHAUSFMODXEDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[4-(2-oxo-1-pyrrolidinyl)benzyl]amino}ethyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.703256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2634367
• LogD (pH = 7.4): 1.2634333
• Log P: 1.2634541
• 摩尔折射率: 139.2998 cm^3
• 极化性: 48.305676 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.09
• LOG S: -5.48
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8