2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 327004
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: n1[nH]c(c(c1C)CCCNCc1nc2c(c(c1)O)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21FN4O/c1-11-15(12(2)23-22-11)4-3-7-20-10-14-9-18(24)16-8-13(19)5-6-17(16)21-14/h5-6,8-9,20H,3-4,7,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: HAWQMYOZAVJAAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.96081
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.05634163
• LogD (pH = 7.4): 1.6380398
• Log P: 2.5521026
• 摩尔折射率: 92.2996 cm^3
• 极化性: 35.93038 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 2.91
• LOG S: -3.07
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6