2,6-dimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]quinoline-4-carboxamide

• ChemBase编号: 474566
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(ncc1)C)C(NC(=O)c1c2c(nc(c1)C)ccc(c2)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H22N4O/c1-5-16(18-8-9-20-23(18)4)22-19(24)15-11-13(3)21-17-7-6-12(2)10-14(15)17/h6-11,16H,5H2,1-4H3,(H,22,24)
• InChIKey: NOTLCURKQYVXEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(2-methylpyrazol-3-yl)propyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.290614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.855889
• LogD (pH = 7.4): 2.8613698
• Log P: 2.8614402
• 摩尔折射率: 105.9234 cm^3
• 极化性: 37.001957 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4