1-ethyl-2-[1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazol-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 336831
• 分子式: C18H17N7S
• 平均质量: 363.43948
• 单一同位素质量: 363.12661458
• SMILES: c1(nc2c(n1CC)cccc2)c1n(Cc2nc3n(nc(s3)C)c2)ccn1
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1Cc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H17N7S/c1-3-24-15-7-5-4-6-14(15)21-17(24)16-19-8-9-23(16)10-13-11-25-18(20-13)26-12(2)22-25/h4-9,11H,3,10H2,1-2H3
• InChIKey: BSDKJQUITUFIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-[1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazol-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-[1-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)imidazol-2-yl]-1,3-benzodiazole
• 别名: 1-ethyl-2-{1-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1H-imidazol-2-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0220337
• LogD (pH = 7.4): 3.0850968
• Log P: 3.0859704
• 摩尔折射率: 141.6145 cm^3
• 极化性: 38.539276 Å^3
• 极化表面积: 65.83 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: 3.06
• LOG S: -5.57
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 4