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

• ChemBase编号: 408716
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c1(c2n(ccn2)CCc2nc(no2)CC)sc(c2n[nH]cc2)cc1
• Canonical SMILES: CCc1noc(n1)CCn1ccnc1c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H16N6OS/c1-2-14-19-15(23-21-14)6-9-22-10-8-17-16(22)13-4-3-12(24-13)11-5-7-18-20-11/h3-5,7-8,10H,2,6,9H2,1H3,(H,18,20)
• InChIKey: IAYCIDMYMBENBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8016243
• LogD (pH = 7.4): 3.0568585
• Log P: 3.061585
• 摩尔折射率: 102.6431 cm^3
• 极化性: 35.686638 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.09
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6