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

• ChemBase编号: 665557
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nn2c(c1)CN(C(Cc1c([nH]nc1C)C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H26N6O/c1-14(11-19-15(2)23-24-16(19)3)26-9-10-27-18(13-26)12-20(25-27)21(28)22-17-7-5-4-6-8-17/h4-8,12,14H,9-11,13H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: UDAXDNONMLHTPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.550822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4516603
• LogD (pH = 7.4): 2.5620155
• Log P: 2.6335387
• 摩尔折射率: 123.7891 cm^3
• 极化性: 41.368908 Å^3
• 极化表面积: 78.84 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: 1.88
• LOG S: -3.56
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5