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

• ChemBase编号: 507504
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1c(C)[nH]c(cc1=O)C)C
• InChI: InChI=1S/C20H22N4O3/c1-13-8-18(25)19(14(2)22-13)20(26)23(3)11-15-10-21-24(12-15)16-6-5-7-17(9-16)27-4/h5-10,12H,11H2,1-4H3,(H,22,25)
• InChIKey: YWIZYONRDKMTAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.783074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5581384
• LogD (pH = 7.4): 1.5581526
• Log P: 1.5581701
• 摩尔折射率: 106.382 cm^3
• 极化性: 39.541664 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.25
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5