(1-amino-2-chloroethylidene)amino 1,3-dimethyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 85902
• 分子式: C8H11ClN4O2
• 平均质量: 230.65154
• 单一同位素质量: 230.05705329
• SMILES: n1(c(cc(n1)C)C(=O)O/N=C(\N)/CCl)C
• Canonical SMILES: Cn1nc(cc1C(=O)O/N=C(/CCl)\N)C
• InChI: InChI=1S/C8H11ClN4O2/c1-5-3-6(13(2)11-5)8(14)15-12-7(10)4-9/h3H,4H2,1-2H3,(H2,10,12)
• InChIKey: OXQSBYAUIKMVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-amino-2-chloroethylidene)amino 1,3-dimethyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: (1-amino-2-chloroethylidene)amino 2,5-dimethylpyrazole-3-carboxylate
• 别名: 2-chloro-N'-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]oxy}ethanimidamide

登记号

• MDL号: MFCD01934399
• PubChem SID: 162073018
• PubChem CID: 9582879

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24980786
• LogD (pH = 7.4): 0.24999826
• Log P: 0.2500007
• 摩尔折射率: 66.3573 cm^3
• 极化性: 20.78545 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true