7-(3,3,3-trifluoro-2-hydroxypropanoyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 367164
• 分子式: C10H11F3N4O3
• 平均质量: 292.2145496
• 单一同位素质量: 292.07832489
• SMILES: c1(n2c(nc1)CN(C(=O)C(C(F)(F)F)O)CC2)C(=O)N
• Canonical SMILES: O=C(C(C(F)(F)F)O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C10H11F3N4O3/c11-10(12,13)7(18)9(20)16-1-2-17-5(8(14)19)3-15-6(17)4-16/h3,7,18H,1-2,4H2,(H2,14,19)
• InChIKey: SFFJAMHPGMCZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,3,3-trifluoro-2-hydroxypropanoyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(3,3,3-trifluoro-2-hydroxypropanoyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(3,3,3-trifluoro-2-hydroxypropanoyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3696156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7655468
• LogD (pH = 7.4): -2.0482764
• Log P: -1.7311696
• 摩尔折射率: 59.9349 cm^3
• 极化性: 21.960058 Å^3
• 极化表面积: 101.45 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: -0.7
• LOG S: -2.04
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 2