3-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-5-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase编号: 863730
• 分子式: C15H17F3N4
• 平均质量: 310.3174896
• 单一同位素质量: 310.14053122
• SMILES: c1(nc(n[nH]1)c1ccc(C(N2CCCC2)C)cc1)C(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)c1n[nH]c(n1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C15H17F3N4/c1-10(22-8-2-3-9-22)11-4-6-12(7-5-11)13-19-14(21-20-13)15(16,17)18/h4-7,10H,2-3,8-9H2,1H3,(H,19,20,21)
• InChIKey: QQZGGENJRJBFRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.904654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75422084
• LogD (pH = 7.4): 1.860623
• Log P: 1.9565457
• 摩尔折射率: 90.284 cm^3
• 极化性: 29.393486 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.06
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4