5-(4-tert-butylbenzoyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 632329
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn2c(c1)CN(C(=O)c1ccc(C(C)(C)C)cc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H26N4O2/c1-21(2,3)15-6-4-14(5-7-15)20(27)24-10-11-25-17(13-24)12-18(23-25)19(26)22-16-8-9-16/h4-7,12,16H,8-11,13H2,1-3H3,(H,22,26)
• InChIKey: LLJLBRMAMZOKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylbenzoyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(4-tert-butylbenzoyl)-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(4-tert-butylbenzoyl)-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6428342
• LogD (pH = 7.4): 2.642835
• Log P: 2.6428351
• 摩尔折射率: 115.8345 cm^3
• 极化性: 39.287422 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4