1-ethyl-3,5-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 760581
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NC(c1cnc(nc1C)c1ccncc1)C)C
• InChI: InChI=1S/C20H24N6O/c1-6-26-15(5)18(14(4)25-26)20(27)24-13(3)17-11-22-19(23-12(17)2)16-7-9-21-10-8-16/h7-11,13H,6H2,1-5H3,(H,24,27)
• InChIKey: IRWMAKUCXQSJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3,5-dimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-3,5-dimethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.842036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5611961
• LogD (pH = 7.4): 1.5643413
• Log P: 1.5643817
• 摩尔折射率: 126.9677 cm^3
• 极化性: 39.72896 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.92
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5