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

• ChemBase编号: 359637
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(N2C(=O)CCC2)cc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C23H25N5O3S/c1-31-19-11-9-18(10-12-19)28-20(25-26-23(28)32-2)13-14-24-22(30)16-5-7-17(8-6-16)27-15-3-4-21(27)29/h5-12H,3-4,13-15H2,1-2H3,(H,24,30)
• InChIKey: YASPRNQIHVFKLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.858054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3684738
• LogD (pH = 7.4): 2.3685021
• Log P: 2.3685026
• 摩尔折射率: 136.4063 cm^3
• 极化性: 47.90898 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -6.17
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6