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

• ChemBase编号: 585390
• 分子式: C17H15FN6OS
• 平均质量: 370.4040032
• 单一同位素质量: 370.10120835
• SMILES: n12c(C(=O)NC(Cn3ncnc3)C)csc1nc(c2)c1c(F)cccc1
• Canonical SMILES: CC(NC(=O)c1csc2n1cc(n2)c1ccccc1F)Cn1cncn1
• InChI: InChI=1S/C17H15FN6OS/c1-11(6-23-10-19-9-20-23)21-16(25)15-8-26-17-22-14(7-24(15)17)12-4-2-3-5-13(12)18/h2-5,7-11H,6H2,1H3,(H,21,25)
• InChIKey: NUJDHEZIXRHSAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9214854
• LogD (pH = 7.4): 1.9229633
• Log P: 1.9229822
• 摩尔折射率: 118.9309 cm^3
• 极化性: 36.527214 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.0
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5