3-methyl-5-[2-(1H-pyrazol-4-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 381684
• 分子式: C15H14F3N5
• 平均质量: 321.3003696
• 单一同位素质量: 321.12013013
• SMILES: n1(c(nc(n1)C)CCc1c[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nn(c(n1)CCc1c[nH]nc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5/c1-10-21-14(6-5-11-8-19-20-9-11)23(22-10)13-4-2-3-12(7-13)15(16,17)18/h2-4,7-9H,5-6H2,1H3,(H,19,20)
• InChIKey: HEHREVXYTFXOSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.522438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.456093
• LogD (pH = 7.4): 3.45655
• Log P: 3.4565556
• 摩尔折射率: 81.6429 cm^3
• 极化性: 29.291231 Å^3
• 极化表面积: 59.39 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: 2.7
• LOG S: -3.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5