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

• ChemBase编号: 862262
• 分子式: C25H27ClN4O2S
• 平均质量: 483.02548
• 单一同位素质量: 482.1543248
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2c[nH]nc2c2ccc(cc2)Cl)CCC(=O)N1
• InChI: InChI=1S/C25H27ClN4O2S/c1-33-21-8-2-17(3-9-21)14-25(13-11-23(32)29-25)12-10-22(31)27-15-19-16-28-30-24(19)18-4-6-20(26)7-5-18/h2-9,16H,10-15H2,1H3,(H,27,31)(H,28,30)(H,29,32)
• InChIKey: PFDPWXJCSQDIKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910643
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.131333
• LogD (pH = 7.4): 4.1314445
• Log P: 4.131446
• 摩尔折射率: 134.0711 cm^3
• 极化性: 52.68205 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 3.82
• LOG S: -4.52
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8