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

• ChemBase编号: 748696
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C17H18N4O2/c1-11-8-13(21(3)19-11)10-18-16(22)14-9-12-6-4-5-7-15(12)20(2)17(14)23/h4-9H,10H2,1-3H3,(H,18,22)
• InChIKey: ZHWJJAGFMUYURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.376941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6680416
• LogD (pH = 7.4): 0.6688783
• Log P: 0.6688894
• 摩尔折射率: 99.1733 cm^3
• 极化性: 32.811028 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.09
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 3