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

• ChemBase编号: 430944
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccc(cc1)O)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H19N3O3S/c1-13(15-5-3-2-4-6-15)22-17(11-14-7-9-16(23)10-8-14)20-21-19(22)26-12-18(24)25/h2-10,13,23H,11-12H2,1H3,(H,24,25)
• InChIKey: RIBPUMKKZAIPJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.84
• LOG S: -4.2

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.8153863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6932403
• LogD (pH = 7.4): 0.12993659
• Log P: 3.2799187
• 摩尔折射率: 102.765 cm^3
• 极化性: 38.693634 Å^3
• 极化表面积: 88.24 Å^2