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

• ChemBase编号: 537927
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n12c(cc(n1)CNC(=O)C(=O)N1CCCCC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-14(2)12-21-8-9-23-16(13-21)10-15(20-23)11-19-17(24)18(25)22-6-4-3-5-7-22/h10,14H,3-9,11-13H2,1-2H3,(H,19,24)
• InChIKey: QUHZUGKLMWROQS-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}-2-oxo-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-oxo-2-(piperidin-1-yl)acetamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-oxo-2-piperidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.3438635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6959811
• LogD (pH = 7.4): 0.07230602
• Log P: 0.8117387
• 摩尔折射率: 108.1043 cm^3
• 极化性: 37.17657 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.15
• LOG S: -3.17
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5