N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 726764
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(C(=O)N(Cc2cc(n3nc(cc3C)C)ccc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H22N4O2/c1-15-11-16(2)27(25-15)18-8-6-7-17(12-18)14-26(3)23(29)20-13-22(28)24-21-10-5-4-9-19(20)21/h4-13H,14H2,1-3H3,(H,24,28)
• InChIKey: QTVMCADSPPHELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.868548
• LogD (pH = 7.4): 2.8698452
• Log P: 2.869862
• 摩尔折射率: 115.6095 cm^3
• 极化性: 43.072533 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.39
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4