5-[1-(methoxymethyl)cyclobutanecarbonyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 543347
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C1(COC)CCC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-27-14-20(8-5-9-20)19(26)23-10-11-24-16(13-23)12-17(22-24)18(25)21-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: WCLSDCYVKNFRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[1-(methoxymethyl)cyclobutanecarbonyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-{[1-(methoxymethyl)cyclobutyl]carbonyl}-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9383422
• LogD (pH = 7.4): 1.9383398
• Log P: 1.9383428
• 摩尔折射率: 113.8724 cm^3
• 极化性: 38.63358 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: 0.04
• LOG S: -3.23
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5