N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 774892
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C21H21N5O2/c1-25-11-5-7-18(25)16-12-17(24-23-16)21(27)26(2)13-14-8-9-19(28-3)20-15(14)6-4-10-22-20/h4-12H,13H2,1-3H3,(H,23,24)
• InChIKey: QEDZHSPYRHXQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.346966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4760106
• LogD (pH = 7.4): 2.4717517
• Log P: 2.476517
• 摩尔折射率: 107.789 cm^3
• 极化性: 42.816517 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 0.78
• LOG S: -2.6
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5