2-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 442030
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H19FN4O/c1-22-9-12(8-20-22)10-23(15-3-4-15)11-14-7-18(24)16-6-13(19)2-5-17(16)21-14/h2,5-9,15H,3-4,10-11H2,1H3,(H,21,24)
• InChIKey: BVOPJLJOFSJEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.943015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7033769
• LogD (pH = 7.4): 2.570269
• Log P: 2.6108034
• 摩尔折射率: 100.9243 cm^3
• 极化性: 35.354893 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.68
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5