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

• ChemBase编号: 418625
• 分子式: C15H20F3N5
• 平均质量: 327.3480096
• 单一同位素质量: 327.16708033
• SMILES: n1c(nn(c1CCc1cn(nc1)C)CC(F)(F)F)C1CCCC1
• Canonical SMILES: Cn1ncc(c1)CCc1nc(nn1CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C15H20F3N5/c1-22-9-11(8-19-22)6-7-13-20-14(12-4-2-3-5-12)21-23(13)10-15(16,17)18/h8-9,12H,2-7,10H2,1H3
• InChIKey: NMWXYNUZAVNZJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.79
• 极化表面积: 48.53 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4646115
• LogD (pH = 7.4): 3.4651222
• Log P: 3.4651287
• 摩尔折射率: 103.4782 cm^3
• 极化性: 29.301197 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6