N,6-dimethyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 375487
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H20N4O2/c1-15-4-9-20-18(12-15)19(13-21(27)24-20)22(28)25(2)14-16-5-7-17(8-6-16)26-11-3-10-23-26/h3-13H,14H2,1-2H3,(H,24,27)
• InChIKey: NQURSXLRIXBGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N,6-dimethyl-2-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1H-quinoline-4-carboxamide
• 别名: N,6-dimethyl-2-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.62927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0522947
• LogD (pH = 7.4): 3.052351
• Log P: 3.0523522
• 摩尔折射率: 110.9095 cm^3
• 极化性: 41.310947 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: 2.32
• LOG S: -3.9
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4