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

• ChemBase编号: 856435
• 分子式: C15H14F3N5
• 平均质量: 321.3003696
• 单一同位素质量: 321.12013013
• SMILES: n1(c(ncn1)CCCn1nccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1ncnc1CCCn1cccn1)(F)F
• InChI: InChI=1S/C15H14F3N5/c16-15(17,18)12-4-1-5-13(10-12)23-14(19-11-21-23)6-2-8-22-9-3-7-20-22/h1,3-5,7,9-11H,2,6,8H2
• InChIKey: HIEKDHIHABHZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0010974
• LogD (pH = 7.4): 3.001561
• Log P: 3.0015666
• 摩尔折射率: 91.8649 cm^3
• 极化性: 29.362286 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.79
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6