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

• ChemBase ID: 674458
• Molecular Formular: C14H19F4N3O2
• Molecular Mass: 337.3131728
• Monoisotopic Mass: 337.14133974
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CCC(C(F)F)(F)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCC(C(F)F)(F)F
• InChI: InChI=1S/C14H19F4N3O2/c15-13(16)14(17,18)4-7-20-5-1-6-21-11(9-20)8-10(19-21)2-3-12(22)23/h8,13H,1-7,9H2,(H,22,23)
• InChIKey: YGZRGYACISGWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8689756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1772988
• LogD (pH = 7.4): -1.2571554
• Log P: -1.1743712
• Molar Refractivity: 85.443 cm^3
• Polarizability: 27.905476 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -4.53
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7