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

• ChemBase编号: 517059
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C1=CC(=O)CC(O1)(C)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C1=CC(=O)CC(O1)(C)C)C)CC
• InChI: InChI=1S/C17H25N3O3/c1-6-12(7-2)20-15(8-11(3)19-20)18-16(22)14-9-13(21)10-17(4,5)23-14/h8-9,12H,6-7,10H2,1-5H3,(H,18,22)
• InChIKey: BKWSAOUDPZPCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-4-oxo-5H-pyran-2-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-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: 12.657822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4190867
• LogD (pH = 7.4): 2.4196162
• Log P: 2.4196253
• 摩尔折射率: 101.3149 cm^3
• 极化性: 33.771744 Å^3
• 极化表面积: 73.22 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: 2.25
• LOG S: -3.45
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5