N,N,7-trimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 319488
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3c[nH]nc3)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1c[nH]nc1
• InChI: InChI=1S/C16H16N4O/c1-10-4-5-12-13(16(21)20(2)3)7-14(19-15(12)6-10)11-8-17-18-9-11/h4-9H,1-3H3,(H,17,18)
• InChIKey: IAPGKEVZWILKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,7-trimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N,N,7-trimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N,N,7-trimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.257825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2794337
• LogD (pH = 7.4): 2.2795663
• Log P: 2.279574
• 摩尔折射率: 82.3439 cm^3
• 极化性: 33.03225 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2