N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 605600
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(n(c(cn1)CNC(=O)c1c(C2CNCC2)cccc1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C17H22N4OS/c1-21-13(11-20-17(21)23-2)10-19-16(22)15-6-4-3-5-14(15)12-7-8-18-9-12/h3-6,11-12,18H,7-10H2,1-2H3,(H,19,22)
• InChIKey: KEUVMDPYXJZQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(pyrrolidin-3-yl)benzamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.156865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4812745
• LogD (pH = 7.4): -1.0239053
• Log P: 1.8481596
• 摩尔折射率: 95.3499 cm^3
• 极化性: 36.159058 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.25
• LOG S: -2.68
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5