N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methoxyquinoline-4-carboxamide

• ChemBase编号: 764426
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(c(cc(n1)C)CNC(=O)c1c2c(nc(c1)OC)cccc2)C
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H18N4O2/c1-11-8-12(21(2)20-11)10-18-17(22)14-9-16(23-3)19-15-7-5-4-6-13(14)15/h4-9H,10H2,1-3H3,(H,18,22)
• InChIKey: RMQOTGFDUZNZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methoxyquinoline-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methoxyquinoline-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methoxyquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.576067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8448514
• LogD (pH = 7.4): 1.8456968
• Log P: 1.8457075
• 摩尔折射率: 98.7161 cm^3
• 极化性: 34.05967 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.86
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4