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

• ChemBase编号: 620510
• 分子式: C17H16N6O2S
• 平均质量: 368.41294
• 单一同位素质量: 368.10554478
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H16N6O2S/c1-10-19-15(22-21-10)7-18-16(24)13-9-26-17-20-12(8-23(13)17)11-5-3-4-6-14(11)25-2/h3-6,8-9H,7H2,1-2H3,(H,18,24)(H,19,21,22)
• InChIKey: ZFUGHZAVHMIPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-[(5-methyl-1H-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: 9.045209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6842039
• LogD (pH = 7.4): 1.6764922
• Log P: 1.6859573
• 摩尔折射率: 110.0179 cm^3
• 极化性: 37.437996 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5