N-(1H-1,2,4-triazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 492078
• 分子式: C16H11F3N6OS
• 平均质量: 392.3583496
• 单一同位素质量: 392.06671466
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)NCc1n[nH]cn1
• InChI: InChI=1S/C16H11F3N6OS/c17-16(18,19)10-3-1-9(2-4-10)11-6-25-12(7-27-15(25)23-11)14(26)20-5-13-21-8-22-24-13/h1-4,6-8H,5H2,(H,20,26)(H,21,22,24)
• InChIKey: FKHDPSIVTBJJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,4-triazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(1H-1,2,4-triazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(1H-1,2,4-triazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.775665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5205922
• LogD (pH = 7.4): 2.5049045
• Log P: 2.5224988
• 摩尔折射率: 105.0877 cm^3
• 极化性: 34.328083 Å^3
• 极化表面积: 87.97 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: 3.08
• LOG S: -4.69
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4