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

• ChemBase编号: 514546
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: n1(c(nnc1CNC(=O)CN1C(=O)CC(C1)c1ccccc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C23H25N5O2S/c1-16-8-6-7-11-19(16)28-20(25-26-23(28)31-2)13-24-21(29)15-27-14-18(12-22(27)30)17-9-4-3-5-10-17/h3-11,18H,12-15H2,1-2H3,(H,24,29)
• InChIKey: NQYNWOXSEKDWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[4-(2-methylphenyl)-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: 13.048729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.463786
• LogD (pH = 7.4): 2.4638002
• Log P: 2.4638011
• 摩尔折射率: 133.9023 cm^3
• 极化性: 47.379986 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: 2.08
• LOG S: -5.15
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6