3-[hydroxy(phenyl)methyl]-4-(pyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 846460
• 分子式: C14H12N4O2
• 平均质量: 268.27068
• 单一同位素质量: 268.09602564
• SMILES: c1(n(c(=O)[nH]n1)c1cnccc1)C(c1ccccc1)O
• Canonical SMILES: O=c1[nH]nc(n1c1cccnc1)C(c1ccccc1)O
• InChI: InChI=1S/C14H12N4O2/c19-12(10-5-2-1-3-6-10)13-16-17-14(20)18(13)11-7-4-8-15-9-11/h1-9,12,19H,(H,17,20)
• InChIKey: LSQMTUNEYHIBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[hydroxy(phenyl)methyl]-4-(pyridin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[hydroxy(phenyl)methyl]-4-(pyridin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 5-[hydroxy(phenyl)methyl]-4-pyridin-3-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.601743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.220529
• LogD (pH = 7.4): 1.1988319
• Log P: 1.2232851
• 摩尔折射率: 71.7431 cm^3
• 极化性: 27.50517 Å^3
• 极化表面积: 77.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.76
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3