3-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 711853
• 分子式: C12H10F3N3
• 平均质量: 253.2231096
• 单一同位素质量: 253.082682
• SMILES: n1c(n[nH]c1c1ccc(C(F)(F)F)cc1)C1CC1
• Canonical SMILES: FC(c1ccc(cc1)c1[nH]nc(n1)C1CC1)(F)F
• InChI: InChI=1S/C12H10F3N3/c13-12(14,15)9-5-3-8(4-6-9)11-16-10(17-18-11)7-1-2-7/h3-7H,1-2H2,(H,16,17,18)
• InChIKey: VODLXNGVKGJKJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.311386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7937057
• LogD (pH = 7.4): 3.7456887
• Log P: 3.794433
• 摩尔折射率: 72.0184 cm^3
• 极化性: 22.32541 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3