6-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 316951
• 分子式: C14H12FN5OS
• 平均质量: 317.3413832
• 单一同位素质量: 317.07465925
• SMILES: c12nc(cn1CCS2)CNC(=O)c1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H12FN5OS/c15-8-1-2-10-11(5-8)19-12(18-10)13(21)16-6-9-7-20-3-4-22-14(20)17-9/h1-2,5,7H,3-4,6H2,(H,16,21)(H,18,19)
• InChIKey: WZYPDWMTUQLIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3H-1,3-benzodiazole-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-fluoro-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.4264555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6037589
• LogD (pH = 7.4): 1.6118363
• Log P: 1.646475
• 摩尔折射率: 81.0455 cm^3
• 极化性: 31.373459 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -4.83
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3