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

• ChemBase编号: 723550
• 分子式: C25H36N4O2S
• 平均质量: 456.64394
• 单一同位素质量: 456.25589741
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)C(C)C
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N1)CCC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C25H36N4O2S/c1-17(2)29(16-22-18(3)27-28(5)19(22)4)24(31)12-14-25(13-11-23(30)26-25)15-20-7-9-21(32-6)10-8-20/h7-10,17H,11-16H2,1-6H3,(H,26,30)
• InChIKey: LFHOHPUDUPBHJN-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-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-isopropyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: N-isopropyl-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.201291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9439206
• LogD (pH = 7.4): 2.9459662
• Log P: 2.9459925
• 摩尔折射率: 143.5234 cm^3
• 极化性: 50.681232 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.69
• LOG S: -3.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7