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

• ChemBase编号: 718437
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1(c2ncn(c2)C)nc(on1)CCc1c(c(n[nH]1)C)C
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C13H16N6O/c1-8-9(2)16-17-10(8)4-5-12-15-13(18-20-12)11-6-19(3)7-14-11/h6-7H,4-5H2,1-3H3,(H,16,17)
• InChIKey: GCDAESLFAZTITI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.384161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6989293
• LogD (pH = 7.4): 1.7568175
• Log P: 1.7576089
• 摩尔折射率: 86.6799 cm^3
• 极化性: 27.79151 Å^3
• 极化表面积: 85.42 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: 0.23
• LOG S: -2.69
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4