5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole

• ChemBase编号: 720695
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(nc(C2(CC2)c2ccccc2)no1)c1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1c1onc(n1)C1(CC1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O/c1-10-13(11(2)19-18-10)14-17-15(20-21-14)16(8-9-16)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,19)
• InChIKey: NHXMVIBYAGKMLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole
• 别名: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-phenylcyclopropyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.541526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4828885
• LogD (pH = 7.4): 3.480586
• Log P: 3.4836307
• 摩尔折射率: 102.3183 cm^3
• 极化性: 30.366282 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: 2.1
• LOG S: -3.04
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3