2-[3-(4-fluoro-2-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase编号: 124626
• 分子式: C13H11FN2O4
• 平均质量: 278.2358432
• 单一同位素质量: 278.07028506
• SMILES: n1(nc(c2c(cc(cc2)F)OC)ccc1=O)CC(=O)O
• Canonical SMILES: COc1cc(F)ccc1c1ccc(=O)n(n1)CC(=O)O
• InChI: InChI=1S/C13H11FN2O4/c1-20-11-6-8(14)2-3-9(11)10-4-5-12(17)16(15-10)7-13(18)19/h2-6H,7H2,1H3,(H,18,19)
• InChIKey: CUQSHHAJJIBNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluoro-2-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC传统名: [3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetic acid
• 别名: 2-(3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetic acid

登记号

• PubChem SID: 162218979
• PubChem CID: 51052033

理论计算性质

• Acid pKa: 3.3033044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.133146
• LogD (pH = 7.4): -2.3788261
• Log P: 1.0465726
• 摩尔折射率: 68.3643 cm^3
• 极化性: 25.196314 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true