5-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 417441
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n12c(cc(n1)C#N)CN(CC1(C(=O)N(CCC1)CCOC)O)CC2
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C16H23N5O3/c1-24-8-7-20-4-2-3-16(23,15(20)22)12-19-5-6-21-14(11-19)9-13(10-17)18-21/h9,23H,2-8,11-12H2,1H3
• InChIKey: YOXYFOIJAXKFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.441227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5184649
• LogD (pH = 7.4): -0.6310347
• Log P: -0.5920477
• 摩尔折射率: 99.0492 cm^3
• 极化性: 33.649345 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.15
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5