N,6-diethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 660876
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(C(=O)N(Cc2cnccc2)CC)c2c(nc(c3cn(nc3)C)c1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N(Cc1cccnc1)CC
• InChI: InChI=1S/C24H25N5O/c1-4-17-8-9-22-20(11-17)21(12-23(27-22)19-14-26-28(3)16-19)24(30)29(5-2)15-18-7-6-10-25-13-18/h6-14,16H,4-5,15H2,1-3H3
• InChIKey: XFDUQDWIEZSQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-diethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N,6-diethyl-2-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: N,6-diethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6390836
• LogD (pH = 7.4): 3.7104168
• Log P: 3.7114275
• 摩尔折射率: 129.3652 cm^3
• 极化性: 47.1842 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.83
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6