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

• ChemBase编号: 776082
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: n1c(c2ncn(c2)C)noc1c1[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)c1onc(n1)c1ncn(c1)C)C
• InChI: InChI=1S/C13H16N6O/c1-8(2)4-9-5-10(17-16-9)13-15-12(18-20-13)11-6-19(3)7-14-11/h5-8H,4H2,1-3H3,(H,16,17)
• InChIKey: VOAZPNNOUMSKGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.484762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3421576
• LogD (pH = 7.4): 2.3936536
• Log P: 2.3978646
• 摩尔折射率: 96.5992 cm^3
• 极化性: 28.698824 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: 2.04
• LOG S: -2.93
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4