2-({5-[2-(2-hydroxyphenyl)ethyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase编号: 700273
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: n1(c(nnc1CCc1c(O)cccc1)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)CCc1ccccc1O
• InChI: InChI=1S/C13H15N3O3S/c1-16-11(14-15-13(16)20-8-12(18)19)7-6-9-4-2-3-5-10(9)17/h2-5,17H,6-8H2,1H3,(H,18,19)
• InChIKey: LORVUWKKUCMRQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.547007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3048264
• LogD (pH = 7.4): -1.6830087
• Log P: 1.4664677
• 摩尔折射率: 78.3346 cm^3
• 极化性: 29.076649 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -0.6
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6