5-(3-cyclopropyl-1H-pyrazole-4-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 475341
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)Nc3ccccc3)CC2)c(n[nH]c1)C1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1c[nH]nc1C1CC1)Nc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c27-19(22-14-4-2-1-3-5-14)17-10-15-12-25(8-9-26(15)24-17)20(28)16-11-21-23-18(16)13-6-7-13/h1-5,10-11,13H,6-9,12H2,(H,21,23)(H,22,27)
• InChIKey: BQIHNRKABXGQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1H-pyrazole-4-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3-cyclopropyl-1H-pyrazole-4-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(3-cyclopropyl-1H-pyrazol-4-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.13949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8650221
• LogD (pH = 7.4): 1.8650533
• Log P: 1.8651332
• 摩尔折射率: 117.1939 cm^3
• 极化性: 38.5407 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.36
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4