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

• ChemBase编号: 694334
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: n1(c(nnc1)Cc1ccc(cc1)O)c1ccc(C(=O)C)cc1
• Canonical SMILES: Oc1ccc(cc1)Cc1nncn1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H15N3O2/c1-12(21)14-4-6-15(7-5-14)20-11-18-19-17(20)10-13-2-8-16(22)9-3-13/h2-9,11,22H,10H2,1H3
• InChIKey: WHTJNIKGGMWKMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8670435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9871217
• LogD (pH = 7.4): 1.9859712
• Log P: 1.9874454
• 摩尔折射率: 95.7689 cm^3
• 极化性: 32.22628 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: 1.31
• LOG S: -1.88
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4