1-ethyl-N-methyl-2-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 674621
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N(Cc2cn(nc2)C(C)C)C)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-5-19-7-6-14(8-15(19)21)16(22)18(4)10-13-9-17-20(11-13)12(2)3/h6-9,11-12H,5,10H2,1-4H3
• InChIKey: GLCSVHPKVPNLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-2-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59845465
• LogD (pH = 7.4): 0.5985246
• Log P: 0.59852546
• 摩尔折射率: 97.9888 cm^3
• 极化性: 32.208447 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.57
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5