3-hydroxy-1-(4H-1,2,4-triazol-4-yl)-2,4,5,6-tetrahydro-1H-indol-2-one

• ChemBase编号: 123179
• 分子式: C10H10N4O2
• 平均质量: 218.212
• 单一同位素质量: 218.08037558
• SMILES: N1(C(=O)C(=C2C1=CCCC2)O)n1cnnc1
• Canonical SMILES: O=C1N(n2cnnc2)C2=CCCCC2=C1O
• InChI: InChI=1S/C10H10N4O2/c15-9-7-3-1-2-4-8(7)14(10(9)16)13-5-11-12-6-13/h4-6,15H,1-3H2
• InChIKey: WLMZITHLDFXUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(4H-1,2,4-triazol-4-yl)-2,4,5,6-tetrahydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-1-(1,2,4-triazol-4-yl)-5,6-dihydro-4H-indol-2-one
• 别名: 3-hydroxy-1-(4H-1,2,4-triazol-4-yl)-5,6-dihydro-1H-indol-2(4H)-one

登记号

• PubChem SID: 162217532
• PubChem CID: 38999904

理论计算性质

• Acid pKa: 4.655675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3493803
• LogD (pH = 7.4): -4.1269536
• Log P: -1.4474514
• 摩尔折射率: 61.7213 cm^3
• 极化性: 20.95036 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true