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

• ChemBase编号: 419545
• 分子式: C22H22FN5O2S
• 平均质量: 439.5057832
• 单一同位素质量: 439.14782419
• SMILES: n1(c(nnc1CNC(=O)CN1C(=O)CC(C1)c1ccccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C22H22FN5O2S/c1-31-22-26-25-19(28(22)18-9-7-17(23)8-10-18)12-24-20(29)14-27-13-16(11-21(27)30)15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,24,29)
• InChIKey: WYQSWSNYZFQHOC-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}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.36175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0930665
• LogD (pH = 7.4): 2.0930774
• Log P: 2.0930817
• 摩尔折射率: 129.0775 cm^3
• 极化性: 45.29205 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: 1.72
• LOG S: -5.21
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6