N'-cyano-N'-methyl(tert-butoxy)carbohydrazide

• ChemBase编号: 6202
• 分子式: C7H13N3O2
• 平均质量: 171.19702
• 单一同位素质量: 171.10077667
• SMILES: CN(NC(=O)OC(C)(C)C)C#N
• Canonical SMILES: CN(NC(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)
• InChIKey: SWELYBAPJHIOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyano-N'-methyl(tert-butoxy)carbohydrazide
• IUPAC传统名: N'-cyano-N'-methyltert-butoxycarbohydrazide
• 别名: TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE

登记号

• PubChem SID: 99445065; 160969627
• PubChem CID: 5289428

理论计算性质

JChem

• Acid pKa: 9.75636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49275208
• LogD (pH = 7.4): 0.49108383
• Log P: 0.4927734
• 摩尔折射率: 43.9474 cm^3
• 极化性: 16.583517 Å^3
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.46
• LOG S: -1.28
• 溶解度: 8.91e+00 g/l

详细说明

DrugBank - DB08594

Drug information: experimental