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

• ChemBase ID: 835331
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CSc1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C18H21N3O3S/c22-17(13-25-16-5-2-1-3-6-16)20-9-4-10-21-15(12-20)11-14(19-21)7-8-18(23)24/h1-3,5-6,11H,4,7-10,12-13H2,(H,23,24)
• InChIKey: ZPNSFJUHHLQTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24367149
• LogD (pH = 7.4): -1.8680282
• Log P: 1.3255239
• Molar Refractivity: 108.4394 cm^3
• Polarizability: 37.357433 Å^3
• Polar Surface Area: 75.43 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: 1.49
• LOG S: -3.09
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6