N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 657672
• 分子式: C16H15N7OS
• 平均质量: 353.4016
• 单一同位素质量: 353.10587914
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCc2nc3n(c2)ccs3)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H15N7OS/c1-11-19-20-21-23(11)14-4-2-12(3-5-14)8-15(24)17-9-13-10-22-6-7-25-16(22)18-13/h2-7,10H,8-9H2,1H3,(H,17,24)
• InChIKey: JULZKDJBWKPUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.604017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8042629
• LogD (pH = 7.4): 0.8140402
• Log P: 0.81416655
• 摩尔折射率: 107.0049 cm^3
• 极化性: 35.426598 Å^3
• 极化表面积: 90.0 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: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -4.39
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5