2,5,6-trimethyl-4-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 254226
• 分子式: C8H10N6O
• 平均质量: 206.2046
• 单一同位素质量: 206.09160897
• SMILES: c1(c(=O)n(nc(c1C)C)C)c1nnn[nH]1
• Canonical SMILES: Cc1nn(C)c(=O)c(c1C)c1nnn[nH]1
• InChI: InChI=1S/C8H10N6O/c1-4-5(2)11-14(3)8(15)6(4)7-9-12-13-10-7/h1-3H3,(H,9,10,12,13)
• InChIKey: YPYRZEGTIFZGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-4-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2,5,6-trimethyl-4-(1H-1,2,3,4-tetrazol-5-yl)pyridazin-3-one
• 别名: 2,5,6-trimethyl-4-(1H-tetrazol-5-yl)pyridazin-3(2H)-one

登记号

• MDL号: MFCD09802117
• PubChem SID: 164310136
• PubChem CID: 25610474

理论计算性质

• Acid pKa: 2.705195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9610919
• LogD (pH = 7.4): -1.9876424
• Log P: -0.37624857
• 摩尔折射率: 55.8811 cm^3
• 极化性: 19.421034 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.58

产品相关信息

• 纯度: 95%