N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 580313
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1n(c2c(c1CNC(=O)c1c3c([nH]c(=O)c1)cccc3)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cc(=O)[nH]c3c1cccc3)nn2C
• InChI: InChI=1S/C20H18N4O2/c1-12-7-8-18-15(9-12)17(23-24(18)2)11-21-20(26)14-10-19(25)22-16-6-4-3-5-13(14)16/h3-10H,11H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: GCWHLOCTLGCECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.368272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2710607
• LogD (pH = 7.4): 2.271067
• Log P: 2.2710674
• 摩尔折射率: 112.36 cm^3
• 极化性: 38.465076 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.17
• LOG S: -3.58
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3