[1,2,4]triazolo[4,3-b]pyridazin-6-ylhydrazine hydrate

• ChemBase编号: 143662
• 分子式: C5H8N6O
• 平均质量: 168.15662
• 单一同位素质量: 168.07595891
• SMILES: c1cc2nncn2nc1NN.O
• Canonical SMILES: NNc1ccc2n(n1)cnn2.O
• InChI: InChI=1S/C5H6N6.H2O/c6-8-4-1-2-5-9-7-3-11(5)10-4;/h1-3H,6H2,(H,8,10);1H2
• InChIKey: OOQZXVCNYHAOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1,2,4]triazolo[4,3-b]pyridazin-6-ylhydrazine hydrate
• IUPAC传统名: [1,2,4]triazolo[4,3-b]pyridazin-6-ylhydrazine hydrate
• 别名: 6-Hydrazino[1,2,4]triazolo[4,3-b]pyridazine hydrate

登记号

• MDL号: MFCD13194026
• PubChem SID: 162237879
• PubChem CID: 50944353

理论计算性质

• Acid pKa: 18.448868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32487622
• LogD (pH = 7.4): -0.32146212
• Log P: -0.3213789
• 摩尔折射率: 54.01 cm^3
• 极化性: 14.135299 Å^3
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H8N6O

详细说明

Sigma Aldrich - CBR00723

Other Notes
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