N-(2-{3-[hydroxy(phenyl)methyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl}ethyl)acetamide

• ChemBase编号: 433891
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(nc(n(n1)CCO)CCNC(=O)C)C(c1ccccc1)O
• Canonical SMILES: OCCn1nc(nc1CCNC(=O)C)C(c1ccccc1)O
• InChI: InChI=1S/C15H20N4O3/c1-11(21)16-8-7-13-17-15(18-19(13)9-10-20)14(22)12-5-3-2-4-6-12/h2-6,14,20,22H,7-10H2,1H3,(H,16,21)
• InChIKey: PSVIMNHCDFADCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.378713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.042054772
• LogD (pH = 7.4): -0.04205266
• Log P: -0.04204802
• 摩尔折射率: 93.0559 cm^3
• 极化性: 31.13682 Å^3
• 极化表面积: 100.27 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: 3
• Log P: -0.78
• LOG S: -2.06
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 7