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

• ChemBase ID: 453633
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)COc1ccccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c27-22(17-28-21-10-5-2-6-11-21)23-15-18-14-20-16-25(12-7-13-26(20)24-18)19-8-3-1-4-9-19/h2,5-6,10-11,14,19H,1,3-4,7-9,12-13,15-17H2,(H,23,27)
• InChIKey: MICGQRDZVXAVDL-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-phenoxyacetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenoxyacetamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2467785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.093632475
• LogD (pH = 7.4): 1.6796019
• Log P: 2.4931996
• Molar Refractivity: 120.6493 cm^3
• Polarizability: 42.53806 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.41
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6