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

• ChemBase编号: 743594
• 分子式: C15H20F3N5
• 平均质量: 327.3480096
• 单一同位素质量: 327.16708033
• SMILES: n1c(nn(c1CCCc1c[nH]nc1)CC(F)(F)F)C1CCCC1
• Canonical SMILES: FC(Cn1nc(nc1CCCc1c[nH]nc1)C1CCCC1)(F)F
• InChI: InChI=1S/C15H20F3N5/c16-15(17,18)10-23-13(7-3-4-11-8-19-20-9-11)21-14(22-23)12-5-1-2-6-12/h8-9,12H,1-7,10H2,(H,19,20)
• InChIKey: CEVFVRISZCKYAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.663468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8492196
• LogD (pH = 7.4): 3.849774
• Log P: 3.849781
• 摩尔折射率: 92.8632 cm^3
• 极化性: 29.37508 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7