4-{5-[(2E)-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine

• ChemBase ID: 522140
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(nn2c(c1)CN(C/C=C/c1ccccc1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C/C=C/c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c26-21(24-12-14-27-15-13-24)20-16-19-17-23(10-5-11-25(19)22-20)9-4-8-18-6-2-1-3-7-18/h1-4,6-8,16H,5,9-15,17H2/b8-4+
• InChIKey: DMWLOBFOWLZDHS-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(2E)-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• IUPAC Traditional name: 4-{5-[(2E)-3-phenylprop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• Synonyms: 2-(morpholin-4-ylcarbonyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5852525
• LogD (pH = 7.4): 1.8429923
• Log P: 1.9506696
• Molar Refractivity: 118.7835 cm^3
• Polarizability: 40.339123 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.8
• LOG S: -3.41
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4