1-ethyl-2-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 631906
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c1(nc2c(n1CC)cccc2)c1n(Cc2nc3n(c2)CCS3)ccn1
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H18N6S/c1-2-24-15-6-4-3-5-14(15)21-17(24)16-19-7-8-22(16)11-13-12-23-9-10-25-18(23)20-13/h3-8,12H,2,9-11H2,1H3
• InChIKey: GGOSMISRDYOFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-imidazol-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-(1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}imidazol-2-yl)-1,3-benzodiazole
• 别名: 2-[1-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-imidazol-2-yl]-1-ethyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0316553
• LogD (pH = 7.4): 3.1384466
• Log P: 3.1399171
• 摩尔折射率: 119.9406 cm^3
• 极化性: 38.768517 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4