5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 727231
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12n(nc(c1)C#N)CCCN(CC1(C(=O)N(CCc3ccccc3)CCC1)O)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c23-15-19-14-20-16-25(10-5-12-27(20)24-19)17-22(29)9-4-11-26(21(22)28)13-8-18-6-2-1-3-7-18/h1-3,6-7,14,29H,4-5,8-13,16-17H2
• InChIKey: GFNISWXBMWQCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.441986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5332433
• LogD (pH = 7.4): 1.1317767
• Log P: 1.5280219
• 摩尔折射率: 122.2387 cm^3
• 极化性: 42.486526 Å^3
• 极化表面积: 85.39 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.47
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 5