2-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}benzoic acid

• ChemBase ID: 607889
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H]1NCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(cnc1c1ccccc1)C[C@H]1CCCN1
• InChI: InChI=1S/C21H21N3O2/c25-21(26)18-11-5-4-10-17(18)20-19(15-7-2-1-3-8-15)23-14-24(20)13-16-9-6-12-22-16/h1-5,7-8,10-11,14,16,22H,6,9,12-13H2,(H,25,26)/t16-/m1/s1
• InChIKey: OJHGYQBGXBNQAG-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}benzoic acid
• IUPAC Traditional name: 2-{5-phenyl-3-[(2R)-pyrrolidin-2-ylmethyl]imidazol-4-yl}benzoic acid
• Synonyms: 2-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2639718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80428416
• LogD (pH = 7.4): 0.96337926
• Log P: 0.9650124
• Molar Refractivity: 100.8792 cm^3
• Polarizability: 41.352966 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -2.03
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5