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

• ChemBase编号: 484180
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)Nc3ccccc3)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-13(2)16-11-18(23-22-16)20(28)25-8-9-26-15(12-25)10-17(24-26)19(27)21-14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: HSYLYHPONWPGKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.714299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.248734
• LogD (pH = 7.4): 2.2468095
• Log P: 2.2488601
• 摩尔折射率: 118.8736 cm^3
• 极化性: 39.261845 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: 2.14
• LOG S: -3.78
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4