N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 662666
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)C1=CC(=O)CC(O1)(C)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)C1=CC(=O)CC(O1)(C)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c1-5-16-13(2)18(23(22-16)14-9-7-6-8-10-14)21-19(25)17-11-15(24)12-20(3,4)26-17/h6-11H,5,12H2,1-4H3,(H,21,25)
• InChIKey: ZZJXJWFGLGUUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.841041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4729414
• LogD (pH = 7.4): 3.4731095
• Log P: 3.473113
• 摩尔折射率: 102.2259 cm^3
• 极化性: 38.496883 Å^3
• 极化表面积: 73.22 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: 1
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4