3-[5-(1-carbamoylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

• ChemBase ID: 468687
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C(C(=O)N)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(C(=O)N)C
• InChI: InChI=1S/C16H25N5O2/c1-11(16(17)23)20-7-2-8-21-14(10-20)9-13(19-21)5-6-15(22)18-12-3-4-12/h9,11-12H,2-8,10H2,1H3,(H2,17,23)(H,18,22)
• InChIKey: NEISSYHWOIXJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-carbamoylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-[5-(1-carbamoylethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide
• Synonyms: 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2695875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7936809
• LogD (pH = 7.4): -0.82013434
• Log P: -0.7707256
• Molar Refractivity: 98.0936 cm^3
• Polarizability: 33.506393 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.52
• LOG S: -1.54
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6