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

• ChemBase编号: 609475
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: n1(c(nnc1CCc1c(O)cccc1)SCC(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)CCc1ccccc1O
• InChI: InChI=1S/C17H16N4O3S/c22-14-6-2-1-4-12(14)7-8-15-19-20-17(25-11-16(23)24)21(15)13-5-3-9-18-10-13/h1-6,9-10,22H,7-8,11H2,(H,23,24)
• InChIKey: AWFVIQBAEXBSKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4874861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5311518
• LogD (pH = 7.4): -1.0016633
• Log P: 1.0452241
• 摩尔折射率: 106.2746 cm^3
• 极化性: 36.651566 Å^3
• 极化表面积: 101.13 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: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.46
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 7