N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 435536
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H22N4O2/c1-4-6-14-11-16(22-21-14)19(24)23(2)12-13-8-9-17(25-3)18-15(13)7-5-10-20-18/h5,7-11H,4,6,12H2,1-3H3,(H,21,22)
• InChIKey: XPTUCZOWGPDVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.767844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4957745
• LogD (pH = 7.4): 2.4945352
• Log P: 2.4963546
• 摩尔折射率: 97.3112 cm^3
• 极化性: 37.83047 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.73
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6