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

• ChemBase编号: 422297
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)O)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H17N3O3S/c1-12(13-5-3-2-4-6-13)21-17(14-7-9-15(22)10-8-14)19-20-18(21)25-11-16(23)24/h2-10,12,22H,11H2,1H3,(H,23,24)
• InChIKey: OGULBGGPNOKKDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9241948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8746351
• LogD (pH = 7.4): 0.2535974
• Log P: 3.45937
• 摩尔折射率: 108.704 cm^3
• 极化性: 37.59792 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: 4.26
• LOG S: -4.45
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6