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

• ChemBase编号: 672063
• 分子式: C13H16N6OS2
• 平均质量: 336.43574
• 单一同位素质量: 336.08270116
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cn3c(n2)scc3)nnc1C
• InChI: InChI=1S/C13H16N6OS2/c1-3-19-9(2)16-17-13(19)21-6-4-14-11(20)10-8-18-5-7-22-12(18)15-10/h5,7-8H,3-4,6H2,1-2H3,(H,14,20)
• InChIKey: SDKKPSDIJOOJKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.249087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7320624
• LogD (pH = 7.4): 0.7325409
• Log P: 0.7325471
• 摩尔折射率: 100.8969 cm^3
• 极化性: 32.564075 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.64
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6