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

• ChemBase编号: 352975
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c(nc1)c1ccccc1)C1COCC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)Cn1cnc(c1C1COCC1)c1ccccc1
• InChI: InChI=1S/C19H19N5OS/c1-13-22-24-10-16(21-19(24)26-13)9-23-12-20-17(14-5-3-2-4-6-14)18(23)15-7-8-25-11-15/h2-6,10,12,15H,7-9,11H2,1H3
• InChIKey: KCRDHVAXZMXTAZ-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)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 2-methyl-6-{[4-phenyl-5-(tetrahydrofuran-3-yl)-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): 2.2714915
• LogD (pH = 7.4): 2.7002187
• Log P: 2.7115169
• 摩尔折射率: 121.7507 cm^3
• 极化性: 39.220066 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 P: 2.58
• LOG S: -4.07
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 4