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

• ChemBase编号: 472602
• 分子式: C17H15ClN6OS2
• 平均质量: 418.9236
• 单一同位素质量: 418.04372881
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1csc2n1cc(n2)c1ccccc1Cl
• InChI: InChI=1S/C17H15ClN6OS2/c1-10-20-16(23-22-10)26-7-6-19-15(25)14-9-27-17-21-13(8-24(14)17)11-4-2-3-5-12(11)18/h2-5,8-9H,6-7H2,1H3,(H,19,25)(H,20,22,23)
• InChIKey: ARAGNYKUVMVGNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4314656
• LogD (pH = 7.4): 3.3893664
• Log P: 3.4334652
• 摩尔折射率: 120.9443 cm^3
• 极化性: 41.723484 Å^3
• 极化表面积: 87.97 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: 5
• 质子供体: 2
• Log P: 4.23
• LOG S: -6.7
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6