3-[(2-chloro-4-fluorophenyl)methyl]-5-(3-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole

• ChemBase编号: 855275
• 分子式: C13H10ClFN4O
• 平均质量: 292.6961032
• 单一同位素质量: 292.05271686
• SMILES: c1(nc(no1)Cc1c(cc(cc1)F)Cl)c1c(n[nH]c1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cc1noc(n1)c1c[nH]nc1C
• InChI: InChI=1S/C13H10ClFN4O/c1-7-10(6-16-18-7)13-17-12(19-20-13)4-8-2-3-9(15)5-11(8)14/h2-3,5-6H,4H2,1H3,(H,16,18)
• InChIKey: MUTGCBYCGIQCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chloro-4-fluorophenyl)methyl]-5-(3-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(2-chloro-4-fluorophenyl)methyl]-5-(3-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole
• 别名: 3-(2-chloro-4-fluorobenzyl)-5-(3-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 8.909115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3817422
• LogD (pH = 7.4): 3.3689883
• Log P: 3.3821232
• 摩尔折射率: 84.4221 cm^3
• 极化性: 27.28885 Å^3
• 极化表面积: 67.6 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.51
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3