6-(2,5-dimethylphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 459154
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: n12c(C(=O)NC(c3nc([nH]n3)C)C)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nc2n(c1)c(cs2)C(=O)NC(c1n[nH]c(n1)C)C)C
• InChI: InChI=1S/C19H20N6OS/c1-10-5-6-11(2)14(7-10)15-8-25-16(9-27-19(25)22-15)18(26)20-12(3)17-21-13(4)23-24-17/h5-9,12H,1-4H3,(H,20,26)(H,21,23,24)
• InChIKey: QCIRSEUVTPNKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethylphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2,5-dimethylphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0270605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4041612
• LogD (pH = 7.4): 3.3962848
• Log P: 3.406151
• 摩尔折射率: 118.131 cm^3
• 极化性: 40.259796 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 3.45
• LOG S: -4.92
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4