N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 751502
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: CCn1nc(cc1C(=O)Nn1c(C)cc(cc1=O)C)C(C)C
• InChI: InChI=1S/C16H22N4O2/c1-6-19-14(9-13(17-19)10(2)3)16(22)18-20-12(5)7-11(4)8-15(20)21/h7-10H,6H2,1-5H3,(H,18,22)
• InChIKey: RQFCZVREPKHJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.139904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8065246
• LogD (pH = 7.4): 1.8065809
• Log P: 1.8065823
• 摩尔折射率: 99.0052 cm^3
• 极化性: 31.92695 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.65
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4