8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[4-(pyridin-3-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 368499
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCN(CC2)c2cccnc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H24N6O/c1-17-5-3-7-20-21(13-22(27-23(17)20)18-14-26-28(2)16-18)24(31)30-11-9-29(10-12-30)19-6-4-8-25-15-19/h3-8,13-16H,9-12H2,1-2H3
• InChIKey: RZSDSXXZKDYIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[4-(pyridin-3-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 8-methyl-2-(1-methylpyrazol-4-yl)-4-[4-(pyridin-3-yl)piperazine-1-carbonyl]quinoline
• 别名: 8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[(4-pyridin-3-ylpiperazin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6359715
• LogD (pH = 7.4): 2.9180994
• Log P: 2.9238174
• 摩尔折射率: 131.9516 cm^3
• 极化性: 47.573036 Å^3
• 极化表面积: 67.15 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: 2.18
• LOG S: -4.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3