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

• ChemBase ID: 485400
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)CN1C(=O)CCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c26-19(15-24-9-4-8-20(24)27)21-13-16-12-18-14-23(10-5-11-25(18)22-16)17-6-2-1-3-7-17/h12,17H,1-11,13-15H2,(H,21,26)
• InChIKey: MXILLNFEUGJWJV-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)acetamide
• 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)acetamide
• 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)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2651405
• LogD (pH = 7.4): -0.49190554
• Log P: 0.3216918
• Molar Refractivity: 115.2827 cm^3
• Polarizability: 40.12884 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: 0.33
• LOG S: -3.52
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5