N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 686751
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C17H19N5OS/c1-21-14(11-20-17(21)24-2)10-19-15(23)12-22-9-8-18-16(22)13-6-4-3-5-7-13/h3-9,11H,10,12H2,1-2H3,(H,19,23)
• InChIKey: SUOOIBVHNPVCKM-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-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.658679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4029343
• LogD (pH = 7.4): 2.0400386
• Log P: 2.0600863
• 摩尔折射率: 106.3884 cm^3
• 极化性: 37.210518 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.65
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6