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

• ChemBase编号: 687521
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1c([nH]nc1C1CCC1)c1c2c(nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nccc2)c1[nH]nc(n1)C1CCC1
• InChI: InChI=1S/C16H16N4O/c1-21-13-8-7-12(11-6-3-9-17-14(11)13)16-18-15(19-20-16)10-4-2-5-10/h3,6-10H,2,4-5H2,1H3,(H,18,19,20)
• InChIKey: YDHILCMJBIAXQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.145215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2930222
• LogD (pH = 7.4): 3.2248561
• Log P: 3.29448
• 摩尔折射率: 91.0302 cm^3
• 极化性: 32.236454 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.4
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3