2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase编号: 124035
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: n1(c2nn(c(=O)cc2)CC(=O)O)nc(cc1C)C
• Canonical SMILES: OC(=O)Cn1nc(ccc1=O)n1nc(cc1C)C
• InChI: InChI=1S/C11H12N4O3/c1-7-5-8(2)15(12-7)9-3-4-10(16)14(13-9)6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
• InChIKey: ZPCPLBYPXHITRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetic acid
• 别名: 2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxopyridazin-1(6H)-yl)acetic acid

登记号

• PubChem SID: 162218388
• PubChem CID: 11630164

理论计算性质

• Acid pKa: 3.5499253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5059366
• LogD (pH = 7.4): -3.8680732
• Log P: -0.8157374
• 摩尔折射率: 74.5957 cm^3
• 极化性: 23.30669 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true