N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 434065
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(C(=O)N(CCc2ncccc2)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(CCc2ccccn2)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C24H25N5O/c1-16-8-9-20-21(24(30)28(3)12-10-19-7-5-6-11-25-19)13-22(27-23(20)17(16)2)18-14-26-29(4)15-18/h5-9,11,13-15H,10,12H2,1-4H3
• InChIKey: CRPJUOFUAQZSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,7,8-trimethyl-2-(1-methylpyrazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]quinoline-4-carboxamide
• 别名: N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6978643
• LogD (pH = 7.4): 3.7413707
• Log P: 3.7419567
• 摩尔折射率: 129.234 cm^3
• 极化性: 47.10674 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.83
• LOG S: -3.23
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5