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

• ChemBase编号: 820870
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(n(n1)CC)COc1ccc(C(=O)C)cc1)C(c1ccccc1)O
• Canonical SMILES: CCn1nc(nc1COc1ccc(cc1)C(=O)C)C(c1ccccc1)O
• InChI: InChI=1S/C20H21N3O3/c1-3-23-18(13-26-17-11-9-15(10-12-17)14(2)24)21-20(22-23)19(25)16-7-5-4-6-8-16/h4-12,19,25H,3,13H2,1-2H3
• InChIKey: JHWOLBTZCIMOGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8005967
• LogD (pH = 7.4): 2.8005939
• Log P: 2.8005984
• 摩尔折射率: 110.3742 cm^3
• 极化性: 37.747887 Å^3
• 极化表面积: 77.24 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: 1
• Log P: 2.56
• LOG S: -3.95
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7