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

• ChemBase编号: 371157
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H23FN4O/c1-13-7-14(2)25(24-13)12-20(5-6-20)11-22-10-16-9-19(26)17-8-15(21)3-4-18(17)23-16/h3-4,7-9,22H,5-6,10-12H2,1-2H3,(H,23,26)
• InChIKey: JWMDRJPOCXYFSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.955611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06842824
• LogD (pH = 7.4): 1.787114
• Log P: 2.6119554
• 摩尔折射率: 109.4585 cm^3
• 极化性: 38.88263 Å^3
• 极化表面积: 62.97 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: 2
• Log P: 3.36
• LOG S: -3.65
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6