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

• ChemBase编号: 830592
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: c12nc(cc(c1cccc2F)O)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H17FN4O/c1-10-6-12(20-19-10)9-21(2)8-11-7-15(22)13-4-3-5-14(17)16(13)18-11/h3-7H,8-9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: ZQZSRYYZTJKHBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.966025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.005569
• LogD (pH = 7.4): 2.2957997
• Log P: 2.302596
• 摩尔折射率: 83.1246 cm^3
• 极化性: 32.40927 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -2.72
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4