N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 417126
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N4O3/c1-23-9-11-6-10(19-20-11)8-17-16(22)13-7-15(21)18-14-5-3-2-4-12(13)14/h2-7H,8-9H2,1H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: UQGSKJSHDFIAHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.767593
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.41083118
• LogD (pH = 7.4): 0.4108512
• Log P: 0.41086987
• 摩尔折射率: 87.2197 cm^3
• 极化性: 31.837112 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.64
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5