1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 284641
• 分子式: C6H9N3O2
• 平均质量: 155.15456
• 单一同位素质量: 155.06947654
• SMILES: N1=C(C(=O)N)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N
• InChI: InChI=1S/C6H9N3O2/c1-9-5(10)3-2-4(8-9)6(7)11/h2-3H2,1H3,(H2,7,11)
• InChIKey: LXFKHPXXAPOYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

登记号

• MDL号: MFCD00868647
• PubChem SID: 180670172
• PubChem CID: 9302

理论计算性质

• Acid pKa: 15.322956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0459721
• LogD (pH = 7.4): -1.045972
• Log P: -1.045972
• 摩尔折射率: 37.8812 cm^3
• 极化性: 14.307311 Å^3
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): -0.734

产品相关信息

• 纯度: 95%