2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetic acid

• ChemBase编号: 124531
• 分子式: C11H14N2O3
• 平均质量: 222.24046
• 单一同位素质量: 222.10044232
• SMILES: n1(nc2c(cc1=O)CCCCC2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc2CCCCCc2cc1=O
• InChI: InChI=1S/C11H14N2O3/c14-10-6-8-4-2-1-3-5-9(8)12-13(10)7-11(15)16/h6H,1-5,7H2,(H,15,16)
• InChIKey: PBSUVJYSLPPULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetic acid
• IUPAC传统名: {3-oxo-5H,6H,7H,8H,9H-cyclohepta[c]pyridazin-2-yl}acetic acid
• 别名: 2-(3-oxo-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin-2-yl)acetic acid

登记号

• PubChem SID: 162218884
• PubChem CID: 51043753

理论计算性质

• Acid pKa: 3.8778236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70081776
• LogD (pH = 7.4): -2.2986476
• Log P: 0.9262595
• 摩尔折射率: 57.8025 cm^3
• 极化性: 21.80788 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true