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

• ChemBase编号: 572600
• 分子式: C22H22FN5O2S
• 平均质量: 439.5057832
• 单一同位素质量: 439.14782419
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(N2C(=O)CCC2)cc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H22FN5O2S/c1-31-22-26-25-19(28(22)18-10-6-16(23)7-11-18)12-13-24-21(30)15-4-8-17(9-5-15)27-14-2-3-20(27)29/h4-11H,2-3,12-14H2,1H3,(H,24,30)
• InChIKey: COCBAPCUIWWSRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{2-[4-(4-fluorophenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.668847
• LogD (pH = 7.4): 2.6688755
• Log P: 2.6688757
• 摩尔折射率: 130.1595 cm^3
• 极化性: 45.067417 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.69
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6