7-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 372854
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc(n3cccc3)ccc1O)CC2)C(=O)N
• Canonical SMILES: Oc1ccc(cc1C(=O)N1CCn2c(C1)ncc2C(=O)N)n1cccc1
• InChI: InChI=1S/C18H17N5O3/c19-17(25)14-10-20-16-11-22(7-8-23(14)16)18(26)13-9-12(3-4-15(13)24)21-5-1-2-6-21/h1-6,9-10,24H,7-8,11H2,(H2,19,25)
• InChIKey: MAPYDKWHUICNEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.250325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.052556
• LogD (pH = 7.4): 1.0747304
• Log P: 1.0811536
• 摩尔折射率: 105.4411 cm^3
• 极化性: 35.816135 Å^3
• 极化表面积: 106.38 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: 1.24
• LOG S: -2.24
• 极化表面积: 106.38 Å^2
• 可自由旋转的化学键: 3