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

• ChemBase ID: 318367
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CCSc1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCSc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c22-18(23)8-7-15-13-16-14-20(9-4-10-21(16)19-15)11-12-24-17-5-2-1-3-6-17/h1-3,5-6,13H,4,7-12,14H2,(H,22,23)
• InChIKey: AAOHRVDKIOLKFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8689384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44426733
• LogD (pH = 7.4): -0.52439374
• Log P: -0.44134998
• Molar Refractivity: 108.8139 cm^3
• Polarizability: 37.572056 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -5.73
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7