7-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 596554
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(n2c(nc1)CN(C(=O)C1c3c(C(=O)C1)cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H16N4O3/c18-16(23)13-8-19-15-9-20(5-6-21(13)15)17(24)12-7-14(22)11-4-2-1-3-10(11)12/h1-4,8,12H,5-7,9H2,(H2,18,23)
• InChIKey: IXIPIZKHHYQMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(3-oxo-1,2-dihydroindene-1-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.739187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8268649
• LogD (pH = 7.4): -0.7987013
• Log P: -0.79832786
• 摩尔折射率: 86.3592 cm^3
• 极化性: 32.32016 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 2