4-(1-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidin-3-yl)morpholine

• ChemBase ID: 455236
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c12n(nc(c1)CN1CC(N3CCOCC3)CC1)CCCN(C2)Cc1cocc1
• Canonical SMILES: O1CCN(CC1)C1CCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1cocc1
• InChI: InChI=1S/C21H31N5O2/c1-4-23(13-18-3-9-28-17-18)16-21-12-19(22-26(21)5-1)14-24-6-2-20(15-24)25-7-10-27-11-8-25/h3,9,12,17,20H,1-2,4-8,10-11,13-16H2
• InChIKey: RFNZSWMUQAXDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidin-3-yl)morpholine
• IUPAC Traditional name: 4-(1-{[5-(furan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidin-3-yl)morpholine
• Synonyms: 5-(3-furylmethyl)-2-{[3-(4-morpholinyl)-1-pyrrolidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.760669
• LogD (pH = 7.4): 0.19614753
• Log P: 0.7868718
• Molar Refractivity: 121.0847 cm^3
• Polarizability: 42.37406 Å^3
• Polar Surface Area: 49.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.87
• LOG S: -0.26
• Polar Surface Area: 49.91 Å^2
• Rotatable Bonds: 5