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

• ChemBase编号: 581781
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n12c(C(=O)NC(Cn3ncnc3)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1nc2n(c1)c(cs2)C(=O)NC(Cn1ncnc1)C
• InChI: InChI=1S/C19H20N6OS/c1-3-14-4-6-15(7-5-14)16-9-25-17(10-27-19(25)23-16)18(26)22-13(2)8-24-12-20-11-21-24/h4-7,9-13H,3,8H2,1-2H3,(H,22,26)
• InChIKey: HLZLZNXQNOXDON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.736391
• LogD (pH = 7.4): 2.7382467
• Log P: 2.7382703
• 摩尔折射率: 128.3567 cm^3
• 极化性: 40.414997 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: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.65
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5