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

• ChemBase编号: 850281
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C21H20N4O2/c1-24(14-15-6-4-7-16(12-15)25-11-5-10-22-25)21(27)18-13-20(26)23-19-9-3-2-8-17(18)19/h2-12,18H,13-14H2,1H3,(H,23,26)
• InChIKey: FOOAOXNLWPETJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1900074
• LogD (pH = 7.4): 2.1900635
• Log P: 2.1900644
• 摩尔折射率: 105.0157 cm^3
• 极化性: 39.717438 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: 1.65
• LOG S: -3.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4