2-{3-[hydroxy(phenyl)methyl]-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 771953
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(nc(n(n1)CCO)CCc1cnccc1)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CCc1cccnc1)C(c1ccccc1)O
• InChI: InChI=1S/C18H20N4O2/c23-12-11-22-16(9-8-14-5-4-10-19-13-14)20-18(21-22)17(24)15-6-2-1-3-7-15/h1-7,10,13,17,23-24H,8-9,11-12H2
• InChIKey: VRKJOGUEBNBVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[hydroxy(phenyl)methyl]-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[hydroxy(phenyl)methyl]-5-[2-(pyridin-3-yl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-[hydroxy(phenyl)methyl]-5-(2-pyridin-3-ylethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.398181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5235397
• LogD (pH = 7.4): 1.7867925
• Log P: 1.7919074
• 摩尔折射率: 102.719 cm^3
• 极化性: 34.747295 Å^3
• 极化表面积: 84.06 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.02
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 7