N-hydroxy-5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophene-2-carboxamide

• ChemBase编号: 5512
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: c1ccccc1c1cnc2CN(CCn12)C(=O)c1sc(cc1)C(=O)NO
• Canonical SMILES: ONC(=O)c1ccc(s1)C(=O)N1CCn2c(C1)ncc2c1ccccc1
• InChI: InChI=1S/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)
• InChIKey: SMSIXMLQOONOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxy-5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophene-2-carboxamide
• IUPAC传统名: N-hydroxy-5-{3-phenyl-5H,6H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophene-2-carboxamide
• 别名: N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide

登记号

• PubChem SID: 99444350; 160968940
• PubChem CID: 24836811

理论计算性质

JChem

• Acid pKa: 8.931705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.107752
• LogD (pH = 7.4): 1.4425045
• Log P: 1.4625647
• 摩尔折射率: 97.2826 cm^3
• 极化性: 37.46798 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -3.03
• 溶解度: 3.46e-01 g/l

详细说明

DrugBank - DB07879

Drug information: experimental