N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 773603
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C22H20N4O2/c1-26(14-16-10-11-19(28-2)21-17(16)9-6-12-23-21)22(27)18-13-24-25-20(18)15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,24,25)
• InChIKey: JFOAJGFDCXXEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.805175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3324902
• LogD (pH = 7.4): 3.3327792
• Log P: 3.3329544
• 摩尔折射率: 108.3785 cm^3
• 极化性: 43.379833 Å^3
• 极化表面积: 71.11 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: 1.96
• LOG S: -3.59
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5