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

• ChemBase ID: 793178
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(c2occc2)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C21H23N3O3/c25-21(26)9-8-17-13-18-15-23(10-4-11-24(18)22-17)14-16-5-1-2-6-19(16)20-7-3-12-27-20/h1-3,5-7,12-13H,4,8-11,14-15H2,(H,25,26)
• InChIKey: IBUADLCNWSEJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8502536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13951522
• LogD (pH = 7.4): -0.38464263
• Log P: -0.14460018
• Molar Refractivity: 113.9025 cm^3
• Polarizability: 40.496956 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -5.84
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6