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

• ChemBase ID: 480807
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: C(=O)(C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1)c1n(ccc1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C17H20N4O4/c1-19-7-2-4-14(19)16(24)17(25)20-8-3-9-21-13(11-20)10-12(18-21)5-6-15(22)23/h2,4,7,10H,3,5-6,8-9,11H2,1H3,(H,22,23)
• InChIKey: CQSSWPHUAXJRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9824343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.258033
• LogD (pH = 7.4): -2.8993828
• Log P: 0.27146032
• Molar Refractivity: 101.179 cm^3
• Polarizability: 33.906338 Å^3
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.47
• LOG S: -1.77
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5