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

• ChemBase编号: 518555
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CNC(=O)c1ccccc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H21N5O3/c28-20(14-23-21(29)16-7-3-1-4-8-16)26-11-12-27-18(15-26)13-19(25-27)22(30)24-17-9-5-2-6-10-17/h1-10,13H,11-12,14-15H2,(H,23,29)(H,24,30)
• InChIKey: FKARKPISSXEKDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.546685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5444989
• LogD (pH = 7.4): 1.5444965
• Log P: 1.5444995
• 摩尔折射率: 124.3193 cm^3
• 极化性: 41.88845 Å^3
• 极化表面积: 96.33 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: 1.34
• LOG S: -3.29
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5