N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 859153
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N6O/c27-20(8-7-17-13-18-14-21-10-12-26(18)24-17)23-19(15-25-11-4-9-22-25)16-5-2-1-3-6-16/h1-6,9,11,13,19,21H,7-8,10,12,14-15H2,(H,23,27)
• InChIKey: LRMCJAQEKDLVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.50483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0177457
• LogD (pH = 7.4): 0.6562032
• Log P: 1.0947183
• 摩尔折射率: 125.5968 cm^3
• 极化性: 39.783066 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.42
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7