8-fluoro-2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 421807
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c12c(c(cc(n1)CNCc1n[nH]c(c1)COC)O)cccc2F
• Canonical SMILES: COCc1[nH]nc(c1)CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H17FN4O2/c1-23-9-12-5-11(20-21-12)8-18-7-10-6-15(22)13-3-2-4-14(17)16(13)19-10/h2-6,18H,7-9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: WWXKYAWTFCDTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]quinolin-4-ol
• 别名: 8-fluoro-2-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.962157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.65366685
• LogD (pH = 7.4): 1.4798137
• Log P: 1.5157647
• 摩尔折射率: 84.1248 cm^3
• 极化性: 33.184853 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: 1.59
• LOG S: -1.86
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 6