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

• ChemBase编号: 428162
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(c(c1C)CC(=O)NCc1nn2c(c1)CNCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C20H24N6O/c1-14-19(15(2)26(23-14)17-6-4-3-5-7-17)11-20(27)22-12-16-10-18-13-21-8-9-25(18)24-16/h3-7,10,21H,8-9,11-13H2,1-2H3,(H,22,27)
• InChIKey: UVKDJJNMCAFFDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.110732
• LogD (pH = 7.4): 0.55848616
• Log P: 0.98510766
• 摩尔折射率: 116.3377 cm^3
• 极化性: 40.29719 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 0.27
• LOG S: -3.4
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5