2-hydroxy-5-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase编号: 684799
• 分子式: C14H14N6O3S
• 平均质量: 346.36436
• 单一同位素质量: 346.08480934
• SMILES: c1(n(nnn1)C)SCCn1c(c2cc(C(=O)O)c(cc2)O)ncc1
• Canonical SMILES: OC(=O)c1cc(ccc1O)c1nccn1CCSc1nnnn1C
• InChI: InChI=1S/C14H14N6O3S/c1-19-14(16-17-18-19)24-7-6-20-5-4-15-12(20)9-2-3-11(21)10(8-9)13(22)23/h2-5,8,21H,6-7H2,1H3,(H,22,23)
• InChIKey: FYDVFNZZKMZCGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5887322
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9626273
• LogD (pH = 7.4): -0.14321548
• Log P: 1.0482048
• 摩尔折射率: 112.2492 cm^3
• 极化性: 33.526608 Å^3
• 极化表面积: 118.95 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: 7
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.13
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 6