5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 366996
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(c2nc3c(c(C(=O)NC(Cc4cnccc4)C)c2)c(cc(c3)C)C)cn(nc1)C
• Canonical SMILES: CC(NC(=O)c1cc(nc2c1c(C)cc(c2)C)c1cnn(c1)C)Cc1cccnc1
• InChI: InChI=1S/C24H25N5O/c1-15-8-16(2)23-20(24(30)27-17(3)10-18-6-5-7-25-12-18)11-21(28-22(23)9-15)19-13-26-29(4)14-19/h5-9,11-14,17H,10H2,1-4H3,(H,27,30)
• InChIKey: QILWJMDUZZYMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: 5,7-dimethyl-2-(1-methylpyrazol-4-yl)-N-[1-(pyridin-3-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: 5,7-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-N-(1-methyl-2-pyridin-3-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.374876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8141701
• LogD (pH = 7.4): 3.9037285
• Log P: 3.9050322
• 摩尔折射率: 129.3339 cm^3
• 极化性: 47.105877 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 3.81
• LOG S: -4.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5