N,4,6-trimethyl-2-oxo-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 488300
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1c([nH]nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)Cc1cn[nH]c1c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-12-9-13(2)21-18(24)16(12)19(25)23(3)11-15-10-20-22-17(15)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,20,22)(H,21,24)
• InChIKey: KGMSLSQMOLXCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-2-oxo-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,4,6-trimethyl-2-oxo-N-[(3-phenyl-2H-pyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: N,4,6-trimethyl-2-oxo-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.901215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2857324
• LogD (pH = 7.4): 1.2857063
• Log P: 1.285832
• 摩尔折射率: 99.15 cm^3
• 极化性: 37.697388 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.47
• LOG S: -2.91
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4