3-{5-[(3,4-difluorophenyl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 753921
• Molecular Formular: C17H18F2N4O3
• Molecular Mass: 364.3466264
• Monoisotopic Mass: 364.1346969
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Nc1cc(c(cc1)F)F)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H18F2N4O3/c18-14-4-2-11(9-15(14)19)20-17(26)22-6-1-7-23-13(10-22)8-12(21-23)3-5-16(24)25/h2,4,8-9H,1,3,5-7,10H2,(H,20,26)(H,24,25)
• InChIKey: HVFKVLJVFFCMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3,4-difluorophenyl)carbamoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(3,4-difluorophenyl)carbamoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-(5-{[(3,4-difluorophenyl)amino]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9518836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.031905632
• LogD (pH = 7.4): -1.6606909
• Log P: 1.5271686
• Molar Refractivity: 101.5986 cm^3
• Polarizability: 33.126602 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.63
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4