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

• ChemBase ID: 636772
• Molecular Formular: C15H21F3N4O2
• Molecular Mass: 346.3480496
• Monoisotopic Mass: 346.16166059
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H21F3N4O2/c16-15(17,18)13-10-21(6-7-24-13)14(23)3-2-11-8-12-9-19-4-1-5-22(12)20-11/h8,13,19H,1-7,9-10H2
• InChIKey: TWQLEOSABUAZOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[2-(trifluoromethyl)morpholin-4-yl]propan-1-one
• Synonyms: 2-{3-oxo-3-[2-(trifluoromethyl)-4-morpholinyl]propyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.73494
• LogD (pH = 7.4): -1.1135141
• Log P: 0.16089591
• Molar Refractivity: 92.2785 cm^3
• Polarizability: 30.543573 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.14
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4