3-methyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 547953
• 分子式: C16H19F3N4
• 平均质量: 324.3440696
• 单一同位素质量: 324.15618129
• SMILES: n1(c(nc(n1)C)c1ccc(CN2CCCC2)cc1)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)CN1CCCC1)CC(F)(F)F
• InChI: InChI=1S/C16H19F3N4/c1-12-20-15(23(21-12)11-16(17,18)19)14-6-4-13(5-7-14)10-22-8-2-3-9-22/h4-7H,2-3,8-11H2,1H3
• InChIKey: CMOFLXLTRRYEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-methyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1-(2,2,2-trifluoroethyl)-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): 0.015133234
• LogD (pH = 7.4): 1.4249905
• Log P: 3.4907637
• 摩尔折射率: 105.3953 cm^3
• 极化性: 31.066591 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.21
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5