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

• ChemBase编号: 661307
• 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)C(c1ccccc1)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C)C(c1ccccc1)O
• InChI: InChI=1S/C18H17N3O3S/c1-12-7-5-6-10-14(12)21-17(16(24)13-8-3-2-4-9-13)19-20-18(21)25-11-15(22)23/h2-10,16,24H,11H2,1H3,(H,22,23)
• InChIKey: GQEYRFXCBBIONR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.807485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3153398
• LogD (pH = 7.4): -0.24839416
• Log P: 3.0107427
• 摩尔折射率: 108.229 cm^3
• 极化性: 37.61308 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.66
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6