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

• ChemBase编号: 493866
• 分子式: C16H19F3N4
• 平均质量: 324.3440696
• 单一同位素质量: 324.15618129
• SMILES: c1(n(nc(n1)C)c1cc(C(F)(F)F)ccc1)C(N1CCCC1)C
• Canonical SMILES: Cc1nn(c(n1)C(N1CCCC1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4/c1-11(22-8-3-4-9-22)15-20-12(2)21-23(15)14-7-5-6-13(10-14)16(17,18)19/h5-7,10-11H,3-4,8-9H2,1-2H3
• InChIKey: HRHDKTJPVOWEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-(pyrrolidin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[1-(pyrrolidin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-methyl-5-(1-pyrrolidin-1-ylethyl)-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): 1.8561293
• LogD (pH = 7.4): 3.4325576
• Log P: 3.712992
• 摩尔折射率: 84.0965 cm^3
• 极化性: 31.130768 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.44
• LOG S: -3.5
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4