2-{5-[1-(2-fluorophenyl)cyclopropyl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 789135
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(OC)cccc1)C1(CC1)c1c(F)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1(CC1)c1ccccc1F)CC(=O)N
• InChI: InChI=1S/C20H19FN4O2/c1-27-16-9-5-4-8-15(16)25-19(23-18(24-25)12-17(22)26)20(10-11-20)13-6-2-3-7-14(13)21/h2-9H,10-12H2,1H3,(H2,22,26)
• InChIKey: DWTQVGCJUSSYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4984047
• LogD (pH = 7.4): 3.498426
• Log P: 3.4984262
• 摩尔折射率: 109.9944 cm^3
• 极化性: 37.90918 Å^3
• 极化表面积: 83.03 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: 1
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6