N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 746771
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(cn(nc1)c1cc(ncc1)C)c1nc2c(c(C(=O)N(C)C)c1)cccc2
• Canonical SMILES: Cc1nccc(c1)n1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(C)C
• InChI: InChI=1S/C21H19N5O/c1-14-10-16(8-9-22-14)26-13-15(12-23-26)20-11-18(21(27)25(2)3)17-6-4-5-7-19(17)24-20/h4-13H,1-3H3
• InChIKey: VWIVRVCPYTZWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N,N-dimethyl-2-[1-(2-methylpyridin-4-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.02989
• LogD (pH = 7.4): 1.6372869
• Log P: 2.461485
• 摩尔折射率: 104.4116 cm^3
• 极化性: 42.435795 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.25
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3