3-{4-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase ID: 651112
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c21-16(22)6-8-20-12-14(10-18-20)11-19-9-7-17(23,13-19)15-4-2-1-3-5-15/h1-5,10,12,23H,6-9,11,13H2,(H,21,22)
• InChIKey: MGUUSJYFCIDZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{4-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]pyrazol-1-yl}propanoic acid
• Synonyms: 3-{4-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7007902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7689512
• LogD (pH = 7.4): -1.7942308
• Log P: -1.765966
• Molar Refractivity: 97.6492 cm^3
• Polarizability: 33.392693 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -3.71
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6