1-(3-{3-[hydroxy(phenyl)methyl]-4H-1,2,4-triazol-4-yl}phenyl)ethan-1-one

• ChemBase编号: 383033
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(n(c2cc(C(=O)C)ccc2)cnn1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nncn1c1cccc(c1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C17H15N3O2/c1-12(21)14-8-5-9-15(10-14)20-11-18-19-17(20)16(22)13-6-3-2-4-7-13/h2-11,16,22H,1H3
• InChIKey: VAKVYQBYRGSHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[hydroxy(phenyl)methyl]-4H-1,2,4-triazol-4-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{3-[hydroxy(phenyl)methyl]-1,2,4-triazol-4-yl}phenyl)ethanone
• 别名: 1-(3-{3-[hydroxy(phenyl)methyl]-4H-1,2,4-triazol-4-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.632613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5758116
• LogD (pH = 7.4): 1.5758492
• Log P: 1.5758523
• 摩尔折射率: 95.1262 cm^3
• 极化性: 32.31415 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.2
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4