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

• ChemBase编号: 319586
• 分子式: C17H12N8OS
• 平均质量: 376.39518
• 单一同位素质量: 376.08547804
• SMILES: c1(nc(on1)Cn1c(c2sc(c3n[nH]cc3)cc2)ncc1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)c1noc(n1)Cn1ccnc1c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H12N8OS/c1-5-18-15(19-6-1)16-22-14(26-24-16)10-25-9-8-20-17(25)13-3-2-12(27-13)11-4-7-21-23-11/h1-9H,10H2,(H,21,23)
• InChIKey: ZVZLHDZUCUFECK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6026695
• LogD (pH = 7.4): 2.833908
• Log P: 2.8380291
• 摩尔折射率: 131.0427 cm^3
• 极化性: 38.176525 Å^3
• 极化表面积: 111.2 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: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.01
• 极化表面积: 111.2 Å^2
• 可自由旋转的化学键: 5