5-(propan-2-yl)-3-({2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 706702
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: n1c(noc1C(C)C)Cn1c(c2sc(c3n[nH]cc3)cc2)ncc1
• Canonical SMILES: CC(c1onc(n1)Cn1ccnc1c1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H16N6OS/c1-10(2)16-19-14(21-23-16)9-22-8-7-17-15(22)13-4-3-12(24-13)11-5-6-18-20-11/h3-8,10H,9H2,1-2H3,(H,18,20)
• InChIKey: FKLLLMSTMDYELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-3-({2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-isopropyl-3-({2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-isopropyl-3-({2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 14.2442875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1706672
• LogD (pH = 7.4): 3.403311
• Log P: 3.4074662
• 摩尔折射率: 102.5182 cm^3
• 极化性: 35.76377 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.24
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5