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

• ChemBase编号: 827121
• 分子式: C16H13FN4O
• 平均质量: 296.2990232
• 单一同位素质量: 296.10733928
• SMILES: n1c(noc1C1(CC1)c1ccc(cc1)F)c1nnc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C16H13FN4O/c1-10-2-7-13(20-19-10)14-18-15(22-21-14)16(8-9-16)11-3-5-12(17)6-4-11/h2-7H,8-9H2,1H3
• InChIKey: DRRBBSXXHHEHIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[1-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[1-(4-fluorophenyl)cyclopropyl]-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): 3.1846452
• LogD (pH = 7.4): 3.1846626
• Log P: 3.1846628
• 摩尔折射率: 101.1578 cm^3
• 极化性: 29.702457 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: 2.73
• LOG S: -3.69
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3