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

• ChemBase编号: 683256
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-15(2)13-25-8-9-26-18(14-25)10-17(23-26)12-22-21(27)19-11-20(28-24-19)16-6-4-3-5-7-16/h3-7,10-11,15H,8-9,12-14H2,1-2H3,(H,22,27)
• InChIKey: RGZFGHSEZISSFB-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}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.563423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025444224
• LogD (pH = 7.4): 1.7937363
• Log P: 2.5331657
• 摩尔折射率: 119.306 cm^3
• 极化性: 41.95377 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.38
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6