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

• ChemBase编号: 544223
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1c([nH]nc1)c1ccccc1)C
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)N(Cc1cn[nH]c1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-14(27)25-8-9-26-17(13-25)10-18(23-26)20(28)24(2)12-16-11-21-22-19(16)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: BKKZQVBWKZAQIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59750015
• LogD (pH = 7.4): 0.5975631
• Log P: 0.5975995
• 摩尔折射率: 117.4973 cm^3
• 极化性: 40.685196 Å^3
• 极化表面积: 87.12 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: 1
• Log P: -0.04
• LOG S: -3.24
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4