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

• ChemBase ID: 745727
• Molecular Formular: C17H19F2N3O2
• Molecular Mass: 335.3484664
• Monoisotopic Mass: 335.1445333
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(c(F)ccc1)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H19F2N3O2/c18-15-4-1-3-12(17(15)19)10-21-7-2-8-22-14(11-21)9-13(20-22)5-6-16(23)24/h1,3-4,9H,2,5-8,10-11H2,(H,23,24)
• InChIKey: SLLGVZFDEOTDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.799917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55454296
• LogD (pH = 7.4): -0.8416088
• Log P: -0.56296027
• Molar Refractivity: 96.8082 cm^3
• Polarizability: 32.109955 Å^3
• Polar Surface Area: 58.36 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: 1.18
• LOG S: -4.72
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5