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

• ChemBase ID: 348271
• Molecular Formular: C16H16F2N4O3
• Molecular Mass: 350.3200464
• Monoisotopic Mass: 350.11904683
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)ncc(cc1F)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C16H16F2N4O3/c17-10-6-13(18)15(19-8-10)16(25)21-4-1-5-22-12(9-21)7-11(20-22)2-3-14(23)24/h6-8H,1-5,9H2,(H,23,24)
• InChIKey: BFBSOCWIBVBUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7910724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.07377
• LogD (pH = 7.4): -2.6268325
• Log P: 0.64182204
• Molar Refractivity: 94.6084 cm^3
• Polarizability: 30.961098 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.03
• LOG S: -2.19
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4