8-(5-cyclobutyl-3-methyl-1H-1,2,4-triazol-1-yl)quinoline

• ChemBase编号: 420454
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1(c(nc(n1)C)C1CCC1)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)C1CCC1)c1cccc2c1nccc2
• InChI: InChI=1S/C16H16N4/c1-11-18-16(13-6-2-7-13)20(19-11)14-9-3-5-12-8-4-10-17-15(12)14/h3-5,8-10,13H,2,6-7H2,1H3
• InChIKey: LLNINHDNACACGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyclobutyl-3-methyl-1H-1,2,4-triazol-1-yl)quinoline
• IUPAC传统名: 8-(5-cyclobutyl-3-methyl-1,2,4-triazol-1-yl)quinoline
• 别名: 8-(5-cyclobutyl-3-methyl-1H-1,2,4-triazol-1-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3318782
• LogD (pH = 7.4): 3.3343558
• Log P: 3.3343875
• 摩尔折射率: 78.5804 cm^3
• 极化性: 31.511856 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.85
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2