1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazole

• ChemBase编号: 447289
• 分子式: C17H17N5OS2
• 平均质量: 371.47978
• 单一同位素质量: 371.08745219
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c2sc(cc2)C2OCCC2)ncc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)Cn1ccnc1c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H17N5OS2/c1-11-20-22-10-12(19-17(22)24-11)9-21-7-6-18-16(21)15-5-4-14(25-15)13-3-2-8-23-13/h4-7,10,13H,2-3,8-9H2,1H3
• InChIKey: ODFPBQXGCVEGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazole
• IUPAC传统名: 1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-[5-(oxolan-2-yl)thiophen-2-yl]imidazole
• 别名: 2-methyl-6-({2-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-imidazol-1-yl}methyl)imidazo[2,1-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8480637
• LogD (pH = 7.4): 3.0882185
• Log P: 3.092612
• 摩尔折射率: 128.5456 cm^3
• 极化性: 37.332317 Å^3
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• LOG S: -5.15
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 4