2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 758493
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1[nH]c(cc1CNCc1nc2c(c(c1)O)cc(cc2)C)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H20N4O2/c1-11-3-4-16-15(5-11)17(22)7-12(19-16)8-18-9-13-6-14(10-23-2)21-20-13/h3-7,18H,8-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: ZAIWGYAGOUDYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]-6-methylquinolin-4-ol
• 别名: 2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.231644
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9928232
• LogD (pH = 7.4): 1.8489653
• Log P: 1.8864841
• 摩尔折射率: 88.9496 cm^3
• 极化性: 35.289913 Å^3
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.95
• LOG S: -2.13
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 6