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

• ChemBase ID: 619953
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c23-18(24)7-6-14-10-15-12-21(8-9-22(15)20-14)19(25)17-11-16(17)13-4-2-1-3-5-13/h1-5,10,16-17H,6-9,11-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: MTHUNEZCYOLOEY-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8453536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18799321
• LogD (pH = 7.4): -1.7683566
• Log P: 1.4747254
• Molar Refractivity: 103.2114 cm^3
• Polarizability: 35.421715 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: 0.75
• LOG S: -2.31
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5