N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 481362
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: N1C(=O)CC(c2c1cccc2)C(=O)NCc1cn(nc1)C
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C15H16N4O2/c1-19-9-10(8-17-19)7-16-15(21)12-6-14(20)18-13-5-3-2-4-11(12)13/h2-5,8-9,12H,6-7H2,1H3,(H,16,21)(H,18,20)
• InChIKey: KIZTXNCXFVTRRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.687429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3083493
• LogD (pH = 7.4): 0.30842876
• Log P: 0.30843
• 摩尔折射率: 90.6607 cm^3
• 极化性: 29.388338 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3