6-ethyl-N,N-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 349275
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N(C)C
• InChI: InChI=1S/C17H18N4O/c1-4-11-5-6-15-13(7-11)14(17(22)21(2)3)8-16(20-15)12-9-18-19-10-12/h5-10H,4H2,1-3H3,(H,18,19)
• InChIKey: FASBQNCZIWSJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,N-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,N-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-ethyl-N,N-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.345897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7240453
• LogD (pH = 7.4): 2.7241366
• Log P: 2.7241426
• 摩尔折射率: 86.9449 cm^3
• 极化性: 34.877903 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.29
• LOG S: -3.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3