4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1H-imidazol-2-yl)benzoic acid

• ChemBase ID: 694879
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: n1(c(ncc1)c1ccc(C(=O)O)cc1)C[C@@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@@H]1Cn1ccnc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O2/c1-2-19-10-3-4-15(19)12-20-11-9-18-16(20)13-5-7-14(8-6-13)17(21)22/h5-9,11,15H,2-4,10,12H2,1H3,(H,21,22)/t15-/m1/s1
• InChIKey: DLEINMJFQUVGHT-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1H-imidazol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}imidazol-2-yl)benzoic acid
• Synonyms: 4-(1-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-1H-imidazol-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7271614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55182
• LogD (pH = 7.4): -0.1375273
• Log P: -0.13519748
• Molar Refractivity: 96.2462 cm^3
• Polarizability: 33.3386 Å^3
• Polar Surface Area: 58.36 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: 2.58
• LOG S: -3.59
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5