3-cyclobutyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazole

• ChemBase编号: 574141
• 分子式: C15H14F3N3
• 平均质量: 293.2869696
• 单一同位素质量: 293.11398212
• SMILES: n1c(n[nH]c1/C=C/c1ccc(C(F)(F)F)cc1)C1CCC1
• Canonical SMILES: FC(c1ccc(cc1)/C=C/c1[nH]nc(n1)C1CCC1)(F)F
• InChI: InChI=1S/C15H14F3N3/c16-15(17,18)12-7-4-10(5-8-12)6-9-13-19-14(21-20-13)11-2-1-3-11/h4-9,11H,1-3H2,(H,19,20,21)/b9-6+
• InChIKey: GSCQVKSCHGBCJD-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclobutyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazole
• 别名: 3-cyclobutyl-5-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.556562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.973035
• LogD (pH = 7.4): 4.945085
• Log P: 4.9735107
• 摩尔折射率: 76.3747 cm^3
• 极化性: 27.038263 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4