6-methyl-2-[({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 434041
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(ncnc1)c1ccc(cc1)CNCc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C20H19N5O/c1-14-2-7-19-18(8-14)20(26)9-16(24-19)11-21-10-15-3-5-17(6-4-15)25-13-22-12-23-25/h2-9,12-13,21H,10-11H2,1H3,(H,24,26)
• InChIKey: JQHOCAPEXZWWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-methyl-2-[({[4-(1,2,4-triazol-1-yl)phenyl]methyl}amino)methyl]quinolin-4-ol
• 别名: 6-methyl-2-({[4-(1H-1,2,4-triazol-1-yl)benzyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.271425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9639349
• LogD (pH = 7.4): 2.6379366
• Log P: 3.1043491
• 摩尔折射率: 101.8756 cm^3
• 极化性: 40.343792 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 2
• Log P: 3.22
• LOG S: -3.46
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5