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

• ChemBase编号: 719883
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: c1(nc(nn1Cc1cc(OC)ccc1)CC(=O)N)CC(F)(F)F
• Canonical SMILES: COc1cccc(c1)Cn1nc(nc1CC(F)(F)F)CC(=O)N
• InChI: InChI=1S/C14H15F3N4O2/c1-23-10-4-2-3-9(5-10)8-21-13(7-14(15,16)17)19-12(20-21)6-11(18)22/h2-5H,6-8H2,1H3,(H2,18,22)
• InChIKey: YIMCVIQJGFDZGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.948274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.990923
• LogD (pH = 7.4): 1.9909483
• Log P: 1.9909487
• 摩尔折射率: 88.0021 cm^3
• 极化性: 28.068226 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.73
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7