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

• ChemBase编号: 856671
• 分子式: C19H19FN6OS
• 平均质量: 398.4571632
• 单一同位素质量: 398.13250848
• SMILES: n12c(C(=O)N(Cc3n(cnn3)C(C)C)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H19FN6OS/c1-12(2)26-11-21-23-17(26)9-24(3)18(27)16-10-28-19-22-15(8-25(16)19)13-4-6-14(20)7-5-13/h4-8,10-12H,9H2,1-3H3
• InChIKey: PZXVUKBAEKFUKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9010799
• LogD (pH = 7.4): 1.9027772
• Log P: 1.9027989
• 摩尔折射率: 118.417 cm^3
• 极化性: 40.113705 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 2.44
• LOG S: -4.19
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5