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

• ChemBase编号: 739240
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: n1c(c2cc(n[nH]2)c2n(ccc2)C)onc1C(C)C
• Canonical SMILES: CC(c1noc(n1)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C13H15N5O/c1-8(2)12-14-13(19-17-12)10-7-9(15-16-10)11-5-4-6-18(11)3/h4-8H,1-3H3,(H,15,16)
• InChIKey: CSWVKGKIPKJROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 9.09318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9044483
• LogD (pH = 7.4): 2.8960943
• Log P: 2.9045613
• 摩尔折射率: 83.4636 cm^3
• 极化性: 28.387829 Å^3
• 极化表面积: 72.53 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: 1.79
• LOG S: -2.6
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 3