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

• ChemBase编号: 722986
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C)N(C(c1ccncc1)C)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N(C(c2ccncc2)C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C24H25N5O/c1-15-6-7-20-21(24(30)29(5)17(3)18-8-10-25-11-9-18)12-22(27-23(20)16(15)2)19-13-26-28(4)14-19/h6-14,17H,1-5H3
• InChIKey: OBEMSIFGDRMBOA-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-[1-(pyridin-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,7,8-trimethyl-2-(1-methylpyrazol-4-yl)-N-[1-(pyridin-4-yl)ethyl]quinoline-4-carboxamide
• 别名: N,7,8-trimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1-pyridin-4-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): 3.7317126
• LogD (pH = 7.4): 3.83845
• Log P: 3.8400471
• 摩尔折射率: 129.4756 cm^3
• 极化性: 47.103477 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 3.23
• LOG S: -3.57
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4