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

• ChemBase ID: 538931
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(28)12-11-20-15-21-17-25(13-6-14-26(21)24-20)16-19-9-4-5-10-22(19)18-7-2-1-3-8-18/h1-5,7-10,15H,6,11-14,16-17H2,(H,27,28)
• InChIKey: JUEFNOXLXCARBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8749714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7960661
• LogD (pH = 7.4): 0.572955
• Log P: 0.7925827
• Molar Refractivity: 121.5116 cm^3
• Polarizability: 43.65481 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -6.5
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6