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

• ChemBase ID: 549044
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O/c27-22(14-18-8-3-1-4-9-18)23-16-19-15-21-17-25(12-7-13-26(21)24-19)20-10-5-2-6-11-20/h1,3-4,8-9,15,20H,2,5-7,10-14,16-17H2,(H,23,27)
• InChIKey: UWZPGUHSVMUTHD-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-phenylacetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.264459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2238033
• LogD (pH = 7.4): 1.9970385
• Log P: 2.8106358
• Molar Refractivity: 119.4091 cm^3
• Polarizability: 41.864647 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.86
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5