3-{5-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 600593
• 分子式: C14H10ClFN4O
• 平均质量: 304.7068032
• 单一同位素质量: 304.05271686
• SMILES: c1(nc(on1)Cc1c(cc(cc1)F)Cl)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H10ClFN4O/c1-8-2-5-12(19-18-8)14-17-13(21-20-14)6-9-3-4-10(16)7-11(9)15/h2-5,7H,6H2,1H3
• InChIKey: YLLXGZKLFSZHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-[5-(2-chloro-4-fluorobenzyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.092692
• LogD (pH = 7.4): 3.0927093
• Log P: 3.0927095
• 摩尔折射率: 88.1949 cm^3
• 极化性: 28.687523 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.7
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3