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

• ChemBase编号: 462818
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(nc(on1)Cc1c([nH]nc1C)C)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOC1)c1noc(n1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H19FN4O2/c1-11-15(12(2)22-21-11)9-16-20-17(23-25-16)18(7-8-24-10-18)13-3-5-14(19)6-4-13/h3-6H,7-10H2,1-2H3,(H,21,22)
• InChIKey: CFSVNHNCNOQCFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.166254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.905005
• LogD (pH = 7.4): 2.908095
• Log P: 2.9081345
• 摩尔折射率: 103.1922 cm^3
• 极化性: 33.693367 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4