2-{4-[4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-6-fluoroquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 659370
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CCO)c1)ccc(c2)F)N1C(CN(CCC1)C)C
• Canonical SMILES: OCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1CCCN(CC1C)C)F
• InChI: InChI=1S/C22H26FN5O2/c1-15-13-26(2)6-3-7-28(15)22(30)19-11-21(16-12-24-27(14-16)8-9-29)25-20-5-4-17(23)10-18(19)20/h4-5,10-12,14-15,29H,3,6-9,13H2,1-2H3
• InChIKey: GNFFAJZYQXPKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-6-fluoroquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-6-fluoroquinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-(4-{4-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]-6-fluoroquinolin-2-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.395922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0124484
• LogD (pH = 7.4): 0.7611151
• Log P: 1.6660829
• 摩尔折射率: 124.3617 cm^3
• 极化性: 45.101074 Å^3

Provided by Chembridge

• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.62