N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 493990
• 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)cn(nc1)C(C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-13(2)23-12-15(10-21-23)19(24)22(3)11-14-7-8-17(25-4)18-16(14)6-5-9-20-18/h5-10,12-13H,11H2,1-4H3
• InChIKey: JNCGFSWBYDJCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1964905
• LogD (pH = 7.4): 2.196932
• Log P: 2.1969378
• 摩尔折射率: 107.9977 cm^3
• 极化性: 37.82837 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.59
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5