2-hydroxy-5,7-dimethyl-1H,2H,3H-4λ5,8-pyrazolo[1,2-a][1λ5,2]diazol-4-ylium chloride

• ChemBase编号: 121937
• 分子式: C8H13ClN2O
• 平均质量: 188.65462
• 单一同位素质量: 188.07164073
• SMILES: [n+]12n(c(cc1C)C)CC(C2)O.[Cl-]
• Canonical SMILES: OC1Cn2[n+](C1)c(cc2C)C.[Cl-]
• InChI: InChI=1S/C8H13N2O.ClH/c1-6-3-7(2)10-5-8(11)4-9(6)10;/h3,8,11H,4-5H2,1-2H3;1H/q+1;/p-1
• InChIKey: HFMKAEJRXMXAPT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5,7-dimethyl-1H,2H,3H-4λ^5,8-pyrazolo[1,2-a][1λ^5,2]diazol-4-ylium chloride
• IUPAC传统名: 6-hydroxy-1,3-dimethyl-5H,6H,7H-4λ^5,8-pyrazolo[1,2-a][1λ^5,2]diazol-4-ylium chloride
• 别名: 2-hydroxy-5,7-dimethyl-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-4-ium chloride

登记号

• PubChem SID: 162216290
• PubChem CID: 17389240

理论计算性质

• Acid pKa: 13.050355
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -3.941174
• LogD (pH = 7.4): -3.9411573
• Log P: -3.9411743
• 摩尔折射率: 64.4856 cm^3
• 极化性: 16.191147 Å^3
• 极化表面积: 29.04 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Cl-