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

• ChemBase编号: 378824
• 分子式: C14H10ClFN4
• 平均质量: 288.7074032
• 单一同位素质量: 288.05780224
• SMILES: c1(c2nnc(c3c(cc(cc3)F)Cl)cc2)n(ccn1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C14H10ClFN4/c1-20-7-6-17-14(20)13-5-4-12(18-19-13)10-3-2-9(16)8-11(10)15/h2-8H,1H3
• InChIKey: YLMUPXGOYPGLEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0701911
• LogD (pH = 7.4): 3.0714364
• Log P: 3.0714524
• 摩尔折射率: 86.1309 cm^3
• 极化性: 29.881556 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.35
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2