3-chloro-6-methyl-4-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 281523
• 分子式: C9H9ClN4
• 平均质量: 208.64756
• 单一同位素质量: 208.05157399
• SMILES: c1(c2c(nnc(c2)C)Cl)n(ccn1)C
• Canonical SMILES: Cc1nnc(c(c1)c1nccn1C)Cl
• InChI: InChI=1S/C9H9ClN4/c1-6-5-7(8(10)13-12-6)9-11-3-4-14(9)2/h3-5H,1-2H3
• InChIKey: RXLHTBAAVUXBKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-4-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-chloro-6-methyl-4-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-chloro-6-methyl-4-(1-methyl-1H-imidazol-2-yl)pyridazine

登记号

• MDL号: MFCD13196334
• PubChem SID: 180667054
• PubChem CID: 45792655

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.512588
• LogD (pH = 7.4): 0.8538492
• Log P: 0.86137176
• 摩尔折射率: 67.1751 cm^3
• 极化性: 21.127985 Å^3
• 极化表面积: 43.6 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): 0.533

产品相关信息

• 纯度: 95%