2-{4-phenyl-5-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}acetic acid

• ChemBase ID: 520144
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c1(c2n(ccn2)C(C)C)n(cnc1c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(c1c1nccn1C(C)C)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-12(2)21-9-8-18-17(21)16-15(13-6-4-3-5-7-13)19-11-20(16)10-14(22)23/h3-9,11-12H,10H2,1-2H3,(H,22,23)
• InChIKey: LUSCTZVMAJWMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-phenyl-5-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}acetic acid
• IUPAC Traditional name: [5-(1-isopropylimidazol-2-yl)-4-phenylimidazol-1-yl]acetic acid
• Synonyms: (1-isopropyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8658805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1503593
• LogD (pH = 7.4): -0.3340812
• Log P: 1.2709701
• Molar Refractivity: 96.7563 cm^3
• Polarizability: 34.81284 Å^3
• Polar Surface Area: 72.94 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: 2.93
• LOG S: -3.57
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5