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

• ChemBase编号: 503429
• 分子式: C22H18N6O2S
• 平均质量: 430.48232
• 单一同位素质量: 430.12119485
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C22H18N6O2S/c1-30-16-9-5-8-15(10-16)17-12-28-18(13-31-22(28)24-17)21(29)23-11-19-25-20(27-26-19)14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3,(H,23,29)(H,25,26,27)
• InChIKey: ZUXKHAHIPFOFNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.203954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4046307
• LogD (pH = 7.4): 2.4004726
• Log P: 2.4064608
• 摩尔折射率: 140.8046 cm^3
• 极化性: 45.91862 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 3.51
• LOG S: -6.52
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5