1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 635457
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1c2NC(=O)CCc2cc(c1)F)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(F)cc2c1NC(=O)CC2
• InChI: InChI=1S/C17H20FN5O3/c1-23-14(5-6-19-23)13(9-26-2)21-17(25)20-12-8-11(18)7-10-3-4-15(24)22-16(10)12/h5-8,13H,3-4,9H2,1-2H3,(H,22,24)(H2,20,21,25)
• InChIKey: DKKWCGDCPYYSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC传统名: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.929476
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8721868
• LogD (pH = 7.4): 0.8722741
• Log P: 0.8722876
• 摩尔折射率: 106.9459 cm^3
• 极化性: 34.660236 Å^3
• 极化表面积: 97.28 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: 3
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5