2-[4,5-dimethyl-1-oxo-7-(1H-pyrrol-1-yl)-1H,2H-furo[3,4-d]pyridazin-2-yl]acetic acid

• ChemBase编号: 249535
• 分子式: C14H13N3O4
• 平均质量: 287.27072
• 单一同位素质量: 287.09060591
• SMILES: c12c(oc(c1c(nn(c2=O)CC(=O)O)C)C)n1cccc1
• Canonical SMILES: OC(=O)Cn1nc(C)c2c(c1=O)c(oc2C)n1cccc1
• InChI: InChI=1S/C14H13N3O4/c1-8-11-9(2)21-14(16-5-3-4-6-16)12(11)13(20)17(15-8)7-10(18)19/h3-6H,7H2,1-2H3,(H,18,19)
• InChIKey: QBNYEMGJAALPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4,5-dimethyl-1-oxo-7-(1H-pyrrol-1-yl)-1H,2H-furo[3,4-d]pyridazin-2-yl]acetic acid
• IUPAC传统名: [4,5-dimethyl-1-oxo-7-(pyrrol-1-yl)furo[3,4-d]pyridazin-2-yl]acetic acid
• 别名: [4,5-dimethyl-1-oxo-7-(1H-pyrrol-1-yl)furo[3,4-d]pyridazin-2(1H)-yl]acetic acid

登记号

• MDL号: MFCD06655886
• PubChem SID: 164305445
• PubChem CID: 4962463

理论计算性质

• Acid pKa: 4.059158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1792104
• LogD (pH = 7.4): -2.9030046
• Log P: 0.2746
• 摩尔折射率: 83.6464 cm^3
• 极化性: 27.10774 Å^3
• 极化表面积: 88.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%