3-[5-(2,3-dihydro-1H-inden-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase ID: 784746
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C1Cc3c(C1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2/c22-18(23)6-5-15-11-17-12-20(7-8-21(17)19-15)16-9-13-3-1-2-4-14(13)10-16/h1-4,11,16H,5-10,12H2,(H,22,23)
• InChIKey: KKIDVUVTKZWUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,3-dihydro-1H-inden-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(2,3-dihydro-1H-inden-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(2,3-dihydro-1H-inden-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6643481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53499913
• LogD (pH = 7.4): -0.7913228
• Log P: -0.5426591
• Molar Refractivity: 99.2448 cm^3
• Polarizability: 33.644 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -4.97
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4