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

• ChemBase编号: 615638
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N(CCc2c[nH]nc2)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C19H22N4O/c1-4-14-5-6-18-16(10-14)17(9-13(2)22-18)19(24)23(3)8-7-15-11-20-21-12-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,20,21)
• InChIKey: BZULLOUEDNFPGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8303611
• LogD (pH = 7.4): 2.8355055
• Log P: 2.8355715
• 摩尔折射率: 96.1398 cm^3
• 极化性: 37.08518 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.27
• LOG S: -3.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5