N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 670116
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c1(n(nnn1)C)SCCNC(=O)Cn1c(ncc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17N7OS/c1-21-15(18-19-20-21)24-10-8-16-13(23)11-22-9-7-17-14(22)12-5-3-2-4-6-12/h2-7,9H,8,10-11H2,1H3,(H,16,23)
• InChIKey: JDBASRNNKGARDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.924623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.669519
• LogD (pH = 7.4): 1.2132211
• Log P: 1.2319074
• 摩尔折射率: 115.8156 cm^3
• 极化性: 35.49399 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.31
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7