1-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}azetidine-3-carboxylic acid

• ChemBase编号: 117112
• 分子式: C9H10N6O2
• 平均质量: 234.2147
• 单一同位素质量: 234.08652359
• SMILES: c12nnn(c1ncnc2N1CC(C1)C(=O)O)C
• Canonical SMILES: OC(=O)C1CN(C1)c1ncnc2c1nnn2C
• InChI: InChI=1S/C9H10N6O2/c1-14-7-6(12-13-14)8(11-4-10-7)15-2-5(3-15)9(16)17/h4-5H,2-3H2,1H3,(H,16,17)
• InChIKey: FNFXQUNHEUHSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}azetidine-3-carboxylic acid
• IUPAC传统名: 1-{3-methyl-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}azetidine-3-carboxylic acid
• 别名: 1-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxylic acid

登记号

• MDL号: MFCD21092018
• PubChem SID: 162102065
• PubChem CID: 56724850

理论计算性质

• Acid pKa: 3.5307927
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7771292
• LogD (pH = 7.4): -3.249501
• Log P: -0.79966205
• 摩尔折射率: 69.505 cm^3
• 极化性: 21.517532 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -1.28841

产品相关信息

• 纯度: 95%