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

• ChemBase编号: 683285
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C19H20N6OS/c1-3-24-12-21-23-17(24)8-9-20-18(26)16-11-27-19-22-15(10-25(16)19)14-7-5-4-6-13(14)2/h4-7,10-12H,3,8-9H2,1-2H3,(H,20,26)
• InChIKey: IKFFRXZLHQAEEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.868503
• LogD (pH = 7.4): 1.8702575
• Log P: 1.8702799
• 摩尔折射率: 118.6257 cm^3
• 极化性: 40.34513 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: 3.21
• LOG S: -4.71
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6