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

• ChemBase编号: 827379
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: CC(=O)N1CCn2c(C1)cc(n2)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-16(26)24-9-10-25-18(14-24)13-19(23-25)20(27)22-15-21(7-11-28-12-8-21)17-5-3-2-4-6-17/h2-6,13H,7-12,14-15H2,1H3,(H,22,27)
• InChIKey: HJUHJYWJLAWVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0497265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7116305
• LogD (pH = 7.4): 0.7116314
• Log P: 0.71163154
• 摩尔折射率: 117.0735 cm^3
• 极化性: 40.288486 Å^3
• 极化表面积: 76.46 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: -0.01
• LOG S: -3.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4