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

• ChemBase编号: 582418
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n1(c(nnc1CCc1c(O)cccc1)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)CCc1ccccc1O
• InChI: InChI=1S/C18H17N3O3S/c22-15-9-5-4-6-13(15)10-11-16-19-20-18(25-12-17(23)24)21(16)14-7-2-1-3-8-14/h1-9,22H,10-12H2,(H,23,24)
• InChIKey: HFUPVIVGHSBESO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7949376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6326724
• LogD (pH = 7.4): 0.08183618
• Log P: 3.2338507
• 摩尔折射率: 108.4315 cm^3
• 极化性: 37.52999 Å^3
• 极化表面积: 88.24 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: 2
• Log P: 2.17
• LOG S: -2.67
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 7