1-cyclopropyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 721068
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(c(nc1)SC)C)C1CC1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C14H20N4O2S/c1-17-11(7-16-14(17)21-2)6-15-13(20)9-5-12(19)18(8-9)10-3-4-10/h7,9-10H,3-6,8H2,1-2H3,(H,15,20)
• InChIKey: WTPAABZMDLKNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.108894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12760165
• LogD (pH = 7.4): -0.03419714
• Log P: -0.032835845
• 摩尔折射率: 81.7444 cm^3
• 极化性: 31.3874 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.07
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5