3-cyclopropyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase编号: 499714
• 分子式: C8H10F3N3
• 平均质量: 205.1803096
• 单一同位素质量: 205.082682
• SMILES: n1c(n[nH]c1CCC(F)(F)F)C1CC1
• Canonical SMILES: FC(CCc1[nH]nc(n1)C1CC1)(F)F
• InChI: InChI=1S/C8H10F3N3/c9-8(10,11)4-3-6-12-7(14-13-6)5-1-2-5/h5H,1-4H2,(H,12,13,14)
• InChIKey: XNUAVBDMILQSDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.275696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2375531
• LogD (pH = 7.4): 2.2375743
• Log P: 2.2381432
• 摩尔折射率: 45.395 cm^3
• 极化性: 15.941937 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: 0.68
• LOG S: -1.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3