3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 315343
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NC(c2cnn(c2)c2ccccc2)C)CCC(=O)N1
• InChI: InChI=1S/C26H30N4O2S/c1-19(21-17-27-30(18-21)22-6-4-3-5-7-22)28-24(31)12-14-26(15-13-25(32)29-26)16-20-8-10-23(33-2)11-9-20/h3-11,17-19H,12-16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: QPKKENPNIVFMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[1-(1-phenylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.08589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6925051
• LogD (pH = 7.4): 3.692535
• Log P: 3.6925354
• 摩尔折射率: 133.5952 cm^3
• 极化性: 51.987595 Å^3
• 极化表面积: 76.02 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: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.2
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8