6-(3-fluorophenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 841751
• 分子式: C16H14FN7OS2
• 平均质量: 403.4570632
• 单一同位素质量: 403.06852832
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C16H14FN7OS2/c1-23-16(20-21-22-23)26-6-5-18-14(25)13-9-27-15-19-12(8-24(13)15)10-3-2-4-11(17)7-10/h2-4,7-9H,5-6H2,1H3,(H,18,25)
• InChIKey: JEPFJEWAJCUIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.998509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1957204
• LogD (pH = 7.4): 2.1972942
• Log P: 2.1973143
• 摩尔折射率: 126.3466 cm^3
• 极化性: 38.703342 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.17
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6