2-{10-fluoro-2,4-dimethylpyrimido[1,2-b]indazol-3-yl}acetic acid

• ChemBase编号: 121313
• 分子式: C14H12FN3O2
• 平均质量: 273.2623832
• 单一同位素质量: 273.09135486
• SMILES: c12n(nc3c1c(ccc3)F)c(c(c(n2)C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)nc2n(c1C)nc1c2c(F)ccc1
• InChI: InChI=1S/C14H12FN3O2/c1-7-9(6-12(19)20)8(2)18-14(16-7)13-10(15)4-3-5-11(13)17-18/h3-5H,6H2,1-2H3,(H,19,20)
• InChIKey: UVJLLGKZGDCTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{10-fluoro-2,4-dimethylpyrimido[1,2-b]indazol-3-yl}acetic acid
• IUPAC传统名: {10-fluoro-2,4-dimethylpyrimido[1,2-b]indazol-3-yl}acetic acid
• 别名: 2-(10-fluoro-2,4-dimethylpyrimido[1,2-b]indazol-3-yl)acetic acid

登记号

• PubChem SID: 162215666
• PubChem CID: 71308101

理论计算性质

• Acid pKa: 4.0481043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6756397
• LogD (pH = 7.4): -0.99156547
• Log P: 2.1396813
• 摩尔折射率: 81.117 cm^3
• 极化性: 27.307196 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true