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

• ChemBase编号: 413191
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-24-15-19(21(27)18-10-6-7-11-20(18)24)22(28)25(2)13-16-12-23-26(14-16)17-8-4-3-5-9-17/h3-12,14-15H,13H2,1-2H3
• InChIKey: BOJFFXDDYZKRLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8237712
• LogD (pH = 7.4): 2.823806
• Log P: 2.8238065
• 摩尔折射率: 109.9177 cm^3
• 极化性: 41.313606 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.7
• LOG S: -3.37
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4