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

• ChemBase编号: 121654
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c12c(c(c3c(n2)CCC3)C(=O)O)cnn1C(C)C
• Canonical SMILES: OC(=O)c1c2CCCc2nc2c1cnn2C(C)C
• InChI: InChI=1S/C13H15N3O2/c1-7(2)16-12-9(6-14-16)11(13(17)18)8-4-3-5-10(8)15-12/h6-7H,3-5H2,1-2H3,(H,17,18)
• InChIKey: CFUNVQZNZYZOFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216007
• PubChem CID: 4914504

理论计算性质

• Acid pKa: 0.2156655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.054308612
• LogD (pH = 7.4): -1.457124
• Log P: 1.8823408
• 摩尔折射率: 77.9658 cm^3
• 极化性: 25.51538 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true