N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 587277
• 分子式: C21H20FN5O2S
• 平均质量: 425.4792032
• 单一同位素质量: 425.13217413
• SMILES: n1(c(nnc1CNC(=O)c1ccc(N2C(=O)CCC2)cc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H20FN5O2S/c1-30-21-25-24-18(27(21)17-10-6-15(22)7-11-17)13-23-20(29)14-4-8-16(9-5-14)26-12-2-3-19(26)28/h4-11H,2-3,12-13H2,1H3,(H,23,29)
• InChIKey: DFPDUJGDHHWOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4318476
• LogD (pH = 7.4): 2.4318628
• Log P: 2.431863
• 摩尔折射率: 125.4601 cm^3
• 极化性: 43.231186 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -6.45
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5