N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 709831
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-21(2,3)18-12-15(23-24-18)13-25(4)20(27)16-10-11-17(22-19(16)26)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: SNBDKBIYDIEXBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.64
• 极化表面积: 81.85 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.109109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.421412
• LogD (pH = 7.4): 2.4212258
• Log P: 2.421984
• 摩尔折射率: 107.8897 cm^3
• 极化性: 40.019318 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5