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

• ChemBase编号: 121314
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c12n(nc3c1c(ccc3)F)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc1c2c(F)ccc1
• InChI: InChI=1S/C15H14FN3O2/c1-8-10(6-7-13(20)21)9(2)19-15(17-8)14-11(16)4-3-5-12(14)18-19/h3-5H,6-7H2,1-2H3,(H,20,21)
• InChIKey: FSQWNKZGSIMKRI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215667
• PubChem CID: 71308102

理论计算性质

• Acid pKa: 4.1015196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1713599
• LogD (pH = 7.4): -0.5141118
• Log P: 2.58425
• 摩尔折射率: 85.718 cm^3
• 极化性: 29.141947 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true