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

• ChemBase编号: 336747
• 分子式: C18H17FN6OS
• 平均质量: 384.4305832
• 单一同位素质量: 384.11685841
• SMILES: n12c(C(=O)NC(c3ncnn3CC)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1csc2n1cc(n2)c1ccccc1F)C
• InChI: InChI=1S/C18H17FN6OS/c1-3-25-16(20-10-21-25)11(2)22-17(26)15-9-27-18-23-14(8-24(15)18)12-6-4-5-7-13(12)19/h4-11H,3H2,1-2H3,(H,22,26)
• InChIKey: GVEOPTDDCGYNLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9270315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4266088
• LogD (pH = 7.4): 2.4278817
• Log P: 2.427898
• 摩尔折射率: 123.6052 cm^3
• 极化性: 38.27982 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 3.44
• LOG S: -4.94
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5