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

• ChemBase编号: 458069
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: c12n(nc(c1)C#N)CCCN(CC1(C(=O)N(Cc3ccc(F)cc3)CCC1)O)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5O2/c22-17-5-3-16(4-6-17)13-26-9-1-7-21(29,20(26)28)15-25-8-2-10-27-19(14-25)11-18(12-23)24-27/h3-6,11,29H,1-2,7-10,13-15H2
• InChIKey: LSMFXRDAQRSNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-({1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[1-(4-fluorobenzyl)-3-hydroxy-2-oxopiperidin-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: 12.440545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6963106
• LogD (pH = 7.4): 0.9750145
• Log P: 1.3820627
• 摩尔折射率: 117.7001 cm^3
• 极化性: 40.342743 Å^3
• 极化表面积: 85.39 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -3.12
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 4