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

• ChemBase ID: 669247
• Molecular Formular: C18H19F2N3O4
• Molecular Mass: 379.3579664
• Monoisotopic Mass: 379.13436254
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc(OC(F)F)ccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cccc(c1)OC(F)F
• InChI: InChI=1S/C18H19F2N3O4/c19-18(20)27-15-4-1-3-12(9-15)17(26)22-7-2-8-23-14(11-22)10-13(21-23)5-6-16(24)25/h1,3-4,9-10,18H,2,5-8,11H2,(H,24,25)
• InChIKey: QMCVIYBQXQWHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9010074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34884688
• LogD (pH = 7.4): -1.2577053
• Log P: 1.9573272
• Molar Refractivity: 103.1766 cm^3
• Polarizability: 34.395073 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.59
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6