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

• ChemBase编号: 406021
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCCc1n(cnn1)C(C)C
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCCc1nncn1C(C)C
• InChI: InChI=1S/C19H20N6OS/c1-13(2)25-12-21-23-17(25)8-9-20-18(26)16-11-27-19-22-15(10-24(16)19)14-6-4-3-5-7-14/h3-7,10-13H,8-9H2,1-2H3,(H,20,26)
• InChIKey: GWHSFRJNCMSEJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7716417
• LogD (pH = 7.4): 1.7734109
• Log P: 1.7734336
• 摩尔折射率: 118.0033 cm^3
• 极化性: 40.42168 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: 3.1
• LOG S: -4.62
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6