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

• ChemBase编号: 820867
• 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)Cc1ccc(cc1)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H17N3O3S/c1-12-2-6-14(7-3-12)21-16(10-13-4-8-15(22)9-5-13)19-20-18(21)25-11-17(23)24/h2-9,22H,10-11H2,1H3,(H,23,24)
• InChIKey: KSGVGGCWWFACJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7428377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.656467
• LogD (pH = 7.4): 0.12953167
• Log P: 3.3183467
• 摩尔折射率: 108.8717 cm^3
• 极化性: 37.52373 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: 2.34
• LOG S: -2.81
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6