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

• ChemBase编号: 485913
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N4O2/c1-11-13(12(2)22-21-11)7-5-9-19-18(24)15-10-17(23)20-16-8-4-3-6-14(15)16/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: CPOOMFQCBFXYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.365034
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5943362
• LogD (pH = 7.4): 1.5977374
• Log P: 1.5977814
• 摩尔折射率: 95.3945 cm^3
• 极化性: 34.648136 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.03
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5