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

• ChemBase编号: 607642
• 分子式: C22H18N6O2S
• 平均质量: 430.48232
• 单一同位素质量: 430.12119485
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H18N6O2S/c1-30-20-5-3-2-4-17(20)18-11-27-19(12-31-22(27)26-18)21(29)24-10-15-6-8-16(9-7-15)28-14-23-13-25-28/h2-9,11-14H,10H2,1H3,(H,24,29)
• InChIKey: OGUUEXAMRKASHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.987805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7853296
• LogD (pH = 7.4): 2.7867267
• Log P: 2.7867446
• 摩尔折射率: 130.7408 cm^3
• 极化性: 45.909157 Å^3
• 极化表面积: 86.34 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: 7
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.48
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5