ethyl 2-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}acetate

• ChemBase编号: 512538
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: n1(c(nc(n1)C1CC1)CC(=O)OCC)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CCOC(=O)Cc1nc(nn1c1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C16H16F3N3O2/c1-2-24-14(23)9-13-20-15(10-7-8-10)21-22(13)12-6-4-3-5-11(12)16(17,18)19/h3-6,10H,2,7-9H2,1H3
• InChIKey: QRNGMQQABWJVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}acetate
• IUPAC传统名: ethyl 2-{5-cyclopropyl-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}acetate
• 别名: ethyl {3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9063685
• LogD (pH = 7.4): 3.9063826
• Log P: 3.9063826
• 摩尔折射率: 81.8936 cm^3
• 极化性: 30.509644 Å^3
• 极化表面积: 57.01 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: 0
• Log P: 3.53
• LOG S: -4.69
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6