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

• ChemBase ID: 504892
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(n(ccn1)C)CN1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C16H19N3O2/c1-18-9-7-17-15(18)11-19-8-6-12(10-19)13-4-2-3-5-14(13)16(20)21/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: RNTCXIHIAXMNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4496899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9220059
• LogD (pH = 7.4): -1.0176835
• Log P: -0.91988915
• Molar Refractivity: 81.143 cm^3
• Polarizability: 30.748121 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -2.67
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4