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

• ChemBase编号: 590076
• 分子式: C18H17FN6OS
• 平均质量: 384.4305832
• 单一同位素质量: 384.11685841
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN6OS/c1-2-6-24-11-21-23-16(24)8-20-17(26)15-10-27-18-22-14(9-25(15)18)12-4-3-5-13(19)7-12/h3-5,7,9-11H,2,6,8H2,1H3,(H,20,26)
• InChIKey: YTMYKMUQSCLCED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7833571
• LogD (pH = 7.4): 1.7850485
• Log P: 1.7850702
• 摩尔折射率: 113.6255 cm^3
• 极化性: 38.283855 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: 3.14
• LOG S: -4.68
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6