4-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 480111
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-18-21-9-12-22(18)11-8-19(24)23-10-7-16(14-23)13-15-3-5-17(6-4-15)20(25)26/h3-6,9,12,16H,2,7-8,10-11,13-14H2,1H3,(H,25,26)
• InChIKey: WCVFUECORJIQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({1-[3-(2-ethylimidazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 4-({1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9688054
• LogD (pH = 7.4): 0.5706609
• Log P: 0.94478834
• Molar Refractivity: 99.3415 cm^3
• Polarizability: 37.88599 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.82
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7