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

• ChemBase ID: 378255
• Molecular Formular: C18H21F2N3O3
• Molecular Mass: 365.3744464
• Monoisotopic Mass: 365.15509799
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(OC(F)F)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C18H21F2N3O3/c19-18(20)26-16-5-2-1-4-13(16)11-22-8-3-9-23-15(12-22)10-14(21-23)6-7-17(24)25/h1-2,4-5,10,18H,3,6-9,11-12H2,(H,24,25)
• InChIKey: DQULSXQRMJGZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[2-(difluoromethoxy)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-{[2-(difluoromethoxy)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• Synonyms: 3-{5-[2-(difluoromethoxy)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8386035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12529117
• LogD (pH = 7.4): -0.53006715
• Log P: 0.12881415
• Molar Refractivity: 102.8475 cm^3
• Polarizability: 34.730427 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -5.01
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7