2-methylpropyl 2-(phenylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 331821
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)OCC(C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(COC(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C18H22N4O3/c1-13(2)12-25-18(24)21-8-9-22-15(11-21)10-16(20-22)17(23)19-14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: PLMKKGVOKVJNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-(phenylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: 2-methylpropyl 2-(phenylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: isobutyl 2-(anilinocarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• Acid pKa: 12.54797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.659202
• LogD (pH = 7.4): 2.6591997
• Log P: 2.6592026
• 摩尔折射率: 106.2131 cm^3
• 极化性: 35.68213 Å^3
• 极化表面积: 76.46 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: 3.0
• LOG S: -4.26
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5