3-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 391937
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-21(24-11-13-27-14-12-24)8-7-19-15-20-17-23(9-4-10-25(20)22-19)16-18-5-2-1-3-6-18/h1-3,5-6,15H,4,7-14,16-17H2
• InChIKey: VZERKGPIAUWTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(morpholin-4-yl)propan-1-one
• Synonyms: 5-benzyl-2-[3-(4-morpholinyl)-3-oxopropyl]-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): -0.8690227
• LogD (pH = 7.4): 0.8177845
• Log P: 1.2535536
• Molar Refractivity: 117.0655 cm^3
• Polarizability: 40.710842 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -2.93
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5