2-{[ethyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}-8-fluoroquinolin-4-ol

• ChemBase编号: 327620
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1(ncc(c1)CN(Cc1nc2c(c(c1)O)cccc2F)CC)C(C)C
• Canonical SMILES: CCN(Cc1cc(O)c2c(n1)c(F)ccc2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C19H23FN4O/c1-4-23(10-14-9-21-24(11-14)13(2)3)12-15-8-18(25)16-6-5-7-17(20)19(16)22-15/h5-9,11,13H,4,10,12H2,1-3H3,(H,22,25)
• InChIKey: WHAVAIXNGQNIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[ethyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})amino]methyl}-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-({ethyl[(1-isopropylpyrazol-4-yl)methyl]amino}methyl)-8-fluoroquinolin-4-ol
• 别名: 2-({ethyl[(1-isopropyl-1H-pyrazol-4-yl)methyl]amino}methyl)-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.969663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2039707
• LogD (pH = 7.4): 3.2158275
• Log P: 3.27543
• 摩尔折射率: 107.6291 cm^3
• 极化性: 37.93149 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.71
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6