2-{5-[1-(4-chlorophenyl)ethyl]-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 568571
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(nc(nn1CCO)CC(=O)N)C(c1ccc(cc1)Cl)C
• Canonical SMILES: OCCn1nc(nc1C(c1ccc(cc1)Cl)C)CC(=O)N
• InChI: InChI=1S/C14H17ClN4O2/c1-9(10-2-4-11(15)5-3-10)14-17-13(8-12(16)21)18-19(14)6-7-20/h2-5,9,20H,6-8H2,1H3,(H2,16,21)
• InChIKey: BGPWHJJZPNHANA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.065505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6486433
• LogD (pH = 7.4): 1.648726
• Log P: 1.648727
• 摩尔折射率: 91.7604 cm^3
• 极化性: 30.489002 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.81
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 6