methyl 6-[3-(methoxymethyl)-4-phenyl-1H-pyrazol-5-yl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase编号: 221933
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: c1(n2c(=O)c3c(nc(c(c3)C(=O)OC)C)cc2)c(c(n[nH]1)COC)c1ccccc1
• Canonical SMILES: COCc1n[nH]c(c1c1ccccc1)n1ccc2c(c1=O)cc(c(n2)C)C(=O)OC
• InChI: InChI=1S/C22H20N4O4/c1-13-15(22(28)30-3)11-16-17(23-13)9-10-26(21(16)27)20-19(14-7-5-4-6-8-14)18(12-29-2)24-25-20/h4-11H,12H2,1-3H3,(H,24,25)
• InChIKey: NDSXVRNUYNGZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(methoxymethyl)-4-phenyl-1H-pyrazol-5-yl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC传统名: methyl 6-[5-(methoxymethyl)-4-phenyl-2H-pyrazol-3-yl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

登记号

• PubChem SID: 164277843
• PubChem CID: 30464954

理论计算性质

• Acid pKa: 13.650854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3542016
• LogD (pH = 7.4): 2.354643
• Log P: 2.354649
• 摩尔折射率: 111.2447 cm^3
• 极化性: 43.147873 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds