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

• ChemBase编号: 681376
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H22N4O2/c1-4-9-23-13(3)16(12(2)22-23)11-20-19(25)15-10-18(24)21-17-8-6-5-7-14(15)17/h5-8,10H,4,9,11H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: LIDLSCLJRZZUKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.368775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8656241
• LogD (pH = 7.4): 1.8675332
• Log P: 1.867558
• 摩尔折射率: 110.5271 cm^3
• 极化性: 36.405537 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5