N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]quinoline-3-carboxamide

• ChemBase编号: 511689
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16N4O/c1-10-14(11(2)20-19-10)9-18-16(21)13-7-12-5-3-4-6-15(12)17-8-13/h3-8H,9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: UTGILUYTAHHNHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5605979
• LogD (pH = 7.4): 1.5647522
• Log P: 1.5648054
• 摩尔折射率: 81.9956 cm^3
• 极化性: 31.5462 Å^3
• 极化表面积: 70.67 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: 2.25
• LOG S: -3.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3