N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 705247
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1CC(=O)Nc2c1cc(F)cc2)C
• InChI: InChI=1S/C19H23FN4O2/c1-4-7-24-12(3)16(11(2)23-24)10-21-19(26)15-9-18(25)22-17-6-5-13(20)8-14(15)17/h5-6,8,15H,4,7,9-10H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: BRUWKDJYPIVQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.831625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6594597
• LogD (pH = 7.4): 1.6613692
• Log P: 1.6613938
• 摩尔折射率: 109.8909 cm^3
• 极化性: 36.282047 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.33
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5