N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 515948
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)CC(C(=O)NCc2n(c(nc2)SC)C)C1)Cc1ccncc1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C17H21N5O2S/c1-21-14(9-20-17(21)25-2)8-19-16(24)13-7-15(23)22(11-13)10-12-3-5-18-6-4-12/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,19,24)
• InChIKey: WDDBTEVQPUOZKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.903839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19596922
• LogD (pH = 7.4): 0.0054194005
• Log P: 0.00840031
• 摩尔折射率: 96.9889 cm^3
• 极化性: 37.107883 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: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -1.0
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6