2,2-dimethylpropyl N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}carbamate

• ChemBase编号: 323038
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n12nc(cc1CNCC2)CNC(=O)OCC(C)(C)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)OCC(C)(C)C
• InChI: InChI=1S/C13H22N4O2/c1-13(2,3)9-19-12(18)15-7-10-6-11-8-14-4-5-17(11)16-10/h6,14H,4-5,7-9H2,1-3H3,(H,15,18)
• InChIKey: ZMKNEQQICZGBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}carbamate
• IUPAC传统名: 2,2-dimethylpropyl N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}carbamate
• 别名: 2,2-dimethylpropyl (4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)carbamate

理论计算性质

JChem

• Acid pKa: 14.033543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.119227
• LogD (pH = 7.4): 0.5490691
• Log P: 0.975613
• 摩尔折射率: 83.2788 cm^3
• 极化性: 28.183203 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 0.52
• LOG S: -0.58
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5