2-[1-(5-chloro-2-methoxyphenyl)-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 533059
• 分子式: C17H19ClN6O2
• 平均质量: 374.82476
• 单一同位素质量: 374.12580156
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(ccc1OC)Cl)C(n1c(ncc1)C)C
• Canonical SMILES: COc1ccc(cc1n1nc(nc1C(n1ccnc1C)C)CC(=O)N)Cl
• InChI: InChI=1S/C17H19ClN6O2/c1-10(23-7-6-20-11(23)2)17-21-16(9-15(19)25)22-24(17)13-8-12(18)4-5-14(13)26-3/h4-8,10H,9H2,1-3H3,(H2,19,25)
• InChIKey: YGGIZMPHDXQWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chloro-2-methoxyphenyl)-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(5-chloro-2-methoxyphenyl)-5-[1-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(5-chloro-2-methoxyphenyl)-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.0182905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86244094
• LogD (pH = 7.4): 1.7312404
• Log P: 1.9497681
• 摩尔折射率: 98.3782 cm^3
• 极化性: 37.618324 Å^3
• 极化表面积: 100.85 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.01
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 6