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

• ChemBase ID: 587576
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C1(c3ccccc3)CCCCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-20(27)10-9-18-15-19-16-24(13-14-25(19)23-18)21(28)22(11-5-2-6-12-22)17-7-3-1-4-8-17/h1,3-4,7-8,15H,2,5-6,9-14,16H2,(H,26,27)
• InChIKey: GPRLUMXADFZRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-phenylcyclohexanecarbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1-phenylcyclohexanecarbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• Synonyms: 3-{5-[(1-phenylcyclohexyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.845355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4147073
• LogD (pH = 7.4): -0.16565573
• Log P: 3.0774267
• Molar Refractivity: 116.9668 cm^3
• Polarizability: 40.9324 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.18
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5