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

• ChemBase编号: 427294
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1(c(nnc1)CCc1c(O)cccc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: Oc1ccccc1CCc1nncn1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H17N3O2/c1-13(22)14-6-9-16(10-7-14)21-12-19-20-18(21)11-8-15-4-2-3-5-17(15)23/h2-7,9-10,12,23H,8,11H2,1H3
• InChIKey: BITGPRQCCWQWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.825571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4315162
• LogD (pH = 7.4): 2.4303901
• Log P: 2.432014
• 摩尔折射率: 100.3699 cm^3
• 极化性: 33.996124 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.98
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5