2-{5-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 766904
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: n1(c(nc(n1)CCSC)c1cc2ncn(c2cc1)CCO)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc2c(c1)ncn2CCO)CC(=O)O
• InChI: InChI=1S/C16H19N5O3S/c1-25-7-4-14-18-16(21(19-14)9-15(23)24)11-2-3-13-12(8-11)17-10-20(13)5-6-22/h2-3,8,10,22H,4-7,9H2,1H3,(H,23,24)
• InChIKey: IYWYWWIPKGDCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[1-(2-hydroxyethyl)-1,3-benzodiazol-5-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.787388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07836893
• LogD (pH = 7.4): -1.4564217
• Log P: 0.30178657
• 摩尔折射率: 117.1268 cm^3
• 极化性: 37.77185 Å^3
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.41
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 8