3-cyclopropyl-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 524564
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: c1(nc(n[nH]1)C1CC1)C(C(F)(F)F)(c1ccccc1)OC
• Canonical SMILES: COC(C(F)(F)F)(c1[nH]nc(n1)C1CC1)c1ccccc1
• InChI: InChI=1S/C14H14F3N3O/c1-21-13(14(15,16)17,10-5-3-2-4-6-10)12-18-11(19-20-12)9-7-8-9/h2-6,9H,7-8H2,1H3,(H,18,19,20)
• InChIKey: YJQRKVFMENJDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.348623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4765959
• LogD (pH = 7.4): 3.432251
• Log P: 3.4772012
• 摩尔折射率: 71.8109 cm^3
• 极化性: 26.108345 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.85
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4