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

• ChemBase ID: 482295
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• 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/C22H33N5O2/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/h14,18,29H,1-13,16-17H2
• InChIKey: VRBYFDHGFGWQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06547948
• LogD (pH = 7.4): 1.5995406
• Log P: 1.9957858
• Molar Refractivity: 123.2941 cm^3
• Polarizability: 43.219975 Å^3
• Polar Surface Area: 85.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -4.31
• Polar Surface Area: 85.39 Å^2
• Rotatable Bonds: 5