N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase ID: 374039
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c12n(nc(c1)CNC(=O)C(N1C(=O)CCC1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H33N5O2/c1-16(25-11-5-9-20(25)27)21(28)22-14-17-13-19-15-24(10-6-12-26(19)23-17)18-7-3-2-4-8-18/h13,16,18H,2-12,14-15H2,1H3,(H,22,28)
• InChIKey: VIUSSXSAQZLPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6963762
• LogD (pH = 7.4): 0.0768587
• Log P: 0.8904561
• Molar Refractivity: 119.7766 cm^3
• Polarizability: 41.966568 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.61
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5