7-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 518024
• 分子式: C16H15F3N4O3
• 平均质量: 368.3105096
• 单一同位素质量: 368.10962502
• SMILES: c1(n2c(nc1)CN(C(=O)C(c1ccc(C(F)(F)F)cc1)O)CC2)C(=O)N
• Canonical SMILES: O=C(C(c1ccc(cc1)C(F)(F)F)O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H15F3N4O3/c17-16(18,19)10-3-1-9(2-4-10)13(24)15(26)22-5-6-23-11(14(20)25)7-21-12(23)8-22/h1-4,7,13,24H,5-6,8H2,(H2,20,25)
• InChIKey: FOBTYCFVCIDVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{hydroxy[4-(trifluoromethyl)phenyl]acetyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.400349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11247933
• LogD (pH = 7.4): -0.08432178
• Log P: -0.08394427
• 摩尔折射率: 85.0711 cm^3
• 极化性: 31.215149 Å^3
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.25
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 3