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

• ChemBase编号: 570767
• 分子式: C13H12F3N3
• 平均质量: 267.2496896
• 单一同位素质量: 267.09833206
• SMILES: C1(c2nc(n[nH]2)Cc2ccccc2)(C(F)(F)F)CC1
• Canonical SMILES: FC(C1(CC1)c1[nH]nc(n1)Cc1ccccc1)(F)F
• InChI: InChI=1S/C13H12F3N3/c14-13(15,16)12(6-7-12)11-17-10(18-19-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,17,18,19)
• InChIKey: BAGHCZXVABAXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.877424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8471007
• LogD (pH = 7.4): 3.8334935
• Log P: 3.847318
• 摩尔折射率: 65.5392 cm^3
• 极化性: 23.46446 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: 2.2
• LOG S: -3.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3