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

• ChemBase编号: 462292
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc(n(c1=O)C)C)Cc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-13-10-14(2)24(4)20(26)18(13)19(25)23(3)12-16-11-17(22-21-16)15-8-6-5-7-9-15/h5-11H,12H2,1-4H3,(H,21,22)
• InChIKey: QOWFJXJYTHXNAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.514169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5909312
• LogD (pH = 7.4): 1.5909469
• Log P: 1.59098
• 摩尔折射率: 103.5245 cm^3
• 极化性: 39.541573 Å^3
• 极化表面积: 69.3 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: 2.1
• LOG S: -3.55
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4