1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 602514
• 分子式: C11H9F3N6OS2
• 平均质量: 362.3539696
• 单一同位素质量: 362.0231356
• SMILES: c1(sc(nn1)NC(=O)NCCc1nc2n(c1)ccs2)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C11H9F3N6OS2/c12-11(13,14)7-18-19-9(23-7)17-8(21)15-2-1-6-5-20-3-4-22-10(20)16-6/h3-5H,1-2H2,(H2,15,17,19,21)
• InChIKey: PCTBSJYNSSFLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.213847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6593457
• LogD (pH = 7.4): 1.6778562
• Log P: 1.6787388
• 摩尔折射率: 90.994 cm^3
• 极化性: 28.00973 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.13
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 4