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

• ChemBase编号: 413248
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(c(cc(n1)C)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H20N4O3/c1-10-6-11(21(2)20-10)9-18-17(23)14-8-16(22)19-15-5-4-12(24-3)7-13(14)15/h4-7,14H,8-9H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: VHKXRXIJORISNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.663371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20128216
• LogD (pH = 7.4): 0.20211913
• Log P: 0.20213002
• 摩尔折射率: 101.5929 cm^3
• 极化性: 33.682804 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.8
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4