7-(2,4-difluoro-3-methoxybenzoyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 572560
• 分子式: C15H14F2N4O3
• 平均质量: 336.2934664
• 单一同位素质量: 336.10339677
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(c(c(cc1)F)OC)F)CC2)C(=O)N
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H14F2N4O3/c1-24-13-9(16)3-2-8(12(13)17)15(23)20-4-5-21-10(14(18)22)6-19-11(21)7-20/h2-3,6H,4-5,7H2,1H3,(H2,18,22)
• InChIKey: SBDJHGUCJXFURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,4-difluoro-3-methoxybenzoyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(2,4-difluoro-3-methoxybenzoyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(2,4-difluoro-3-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12758797
• LogD (pH = 7.4): -0.099440195
• Log P: -0.09906706
• 摩尔折射率: 80.6038 cm^3
• 极化性: 29.351366 Å^3
• 极化表面积: 90.45 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: 1
• Log P: 0.41
• LOG S: -2.0
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3