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

• ChemBase ID: 447996
• Molecular Formular: C18H18F3N3O3
• Molecular Mass: 381.3490296
• Monoisotopic Mass: 381.13002611
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c(C(F)(F)F)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)15-5-2-1-4-14(15)17(27)23-8-3-9-24-13(11-23)10-12(22-24)6-7-16(25)26/h1-2,4-5,10H,3,6-9,11H2,(H,25,26)
• InChIKey: WPBVWGDXSLQKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.872508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42988762
• LogD (pH = 7.4): -1.1635118
• Log P: 2.0660887
• Molar Refractivity: 102.6782 cm^3
• Polarizability: 33.48332 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.79
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5