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

• ChemBase编号: 693502
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H14N6OS/c1-11(12-2-4-13(5-3-12)22-10-17-9-18-22)19-15(23)14-8-21-6-7-24-16(21)20-14/h2-11H,1H3,(H,19,23)
• InChIKey: YYXVMXAWXLUHRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7936343
• LogD (pH = 7.4): 1.7937628
• Log P: 1.7937645
• 摩尔折射率: 103.6827 cm^3
• 极化性: 34.305946 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4