4,6-dimethyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid

• ChemBase编号: 122999
• 分子式: C12H13N3O2
• 平均质量: 231.25052
• 单一同位素质量: 231.10077667
• SMILES: c12c(n(nc2C)C)nc2c(c1C(=O)O)CCC2
• Canonical SMILES: OC(=O)c1c2CCCc2nc2c1c(C)nn2C
• InChI: InChI=1S/C12H13N3O2/c1-6-9-10(12(16)17)7-4-3-5-8(7)13-11(9)15(2)14-6/h3-5H2,1-2H3,(H,16,17)
• InChIKey: KOEPIHHELGFLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2,4,5-triazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid
• IUPAC传统名: 4,6-dimethyl-2,4,5-triazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxylic acid
• 别名: 1,3-dimethyl-1,5,6,7-tetrahydrocyclopenta[b]pyrazolo[4,3-e]pyridine-4-carboxylic acid

登记号

• PubChem SID: 162217352
• PubChem CID: 16641408

理论计算性质

• Acid pKa: 0.9027101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70555127
• LogD (pH = 7.4): -2.106302
• Log P: 0.25451103
• 摩尔折射率: 73.3899 cm^3
• 极化性: 23.60288 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true