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

• ChemBase编号: 520268
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c12n(nc(s1)C)cc(n2)CCn1c(c(nc1)c1ccccc1)C1COCC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C20H21N5OS/c1-14-23-25-11-17(22-20(25)27-14)7-9-24-13-21-18(15-5-3-2-4-6-15)19(24)16-8-10-26-12-16/h2-6,11,13,16H,7-10,12H2,1H3
• InChIKey: HLRICABLOQMTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 2-methyl-6-{2-[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}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): 2.481675
• LogD (pH = 7.4): 2.9359882
• Log P: 2.9485297
• 摩尔折射率: 126.4501 cm^3
• 极化性: 40.983208 Å^3
• 极化表面积: 57.24 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 5