2,6-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]quinoline-3-carboxamide

• ChemBase编号: 850971
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CC(NC(=O)c1cc2cc(C)ccc2nc1C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H22N4O/c1-11-5-6-18-15(7-11)10-17(14(4)21-18)19(24)20-12(2)8-16-9-13(3)22-23-16/h5-7,9-10,12H,8H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: RXQYQEDSVNQXQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.532458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.389563
• LogD (pH = 7.4): 2.4063537
• Log P: 2.4065716
• 摩尔折射率: 95.6403 cm^3
• 极化性: 37.002705 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.69
• LOG S: -3.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4