N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 346483
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n12c(cc(n1)CNC(=O)c1cc3NC(=O)CNc3cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)NC(=O)CN2)C
• InChI: InChI=1S/C20H26N6O2/c1-13(2)11-25-5-6-26-16(12-25)8-15(24-26)9-22-20(28)14-3-4-17-18(7-14)23-19(27)10-21-17/h3-4,7-8,13,21H,5-6,9-12H2,1-2H3,(H,22,28)(H,23,27)
• InChIKey: KCQZTLHPDJEYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.867837
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8803697
• LogD (pH = 7.4): -0.11206778
• Log P: 0.6273609
• 摩尔折射率: 121.72 cm^3
• 极化性: 40.31512 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.64
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5