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

• ChemBase编号: 341341
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(c(nn(c1)C)C)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2cn(nc2C)C)CCC(=O)N1
• InChI: InChI=1S/C21H28N4O2S/c1-15-17(14-25(2)24-15)13-22-19(26)8-10-21(11-9-20(27)23-21)12-16-4-6-18(28-3)7-5-16/h4-7,14H,8-13H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: VJEILKIMFUOFRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.006474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7486638
• LogD (pH = 7.4): 1.749363
• Log P: 1.749372
• 摩尔折射率: 124.3096 cm^3
• 极化性: 43.397213 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.51
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7