methyl 2-{2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanoate

• ChemBase ID: 569480
• Molecular Formular: C18H28N4O4
• Molecular Mass: 364.43932
• Monoisotopic Mass: 364.2110554
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCCn2c(C1)cc(n2)CCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H28N4O4/c1-14(18(24)25-2)21-6-3-7-22-16(13-21)12-15(19-22)4-5-17(23)20-8-10-26-11-9-20/h12,14H,3-11,13H2,1-2H3
• InChIKey: MPYMUHFCHCUVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanoate
• IUPAC Traditional name: methyl 2-{2-[3-(morpholin-4-yl)-3-oxopropyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propanoate
• Synonyms: methyl 2-[2-[3-(4-morpholinyl)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanoate

CALCULATED PROPERTIES

JChem

• Polarizability: 37.467587 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.74213845
• LogD (pH = 7.4): -0.2886018
• Log P: -0.27827784
• Molar Refractivity: 107.8005 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 0.35
• LOG S: -3.47