2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]acetic acid

• ChemBase ID: 862584
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)O)c(n(nc1)C)C
• Canonical SMILES: OC(=O)Cn1cnc(c1c1cnn(c1C)C)c1ccccc1
• InChI: InChI=1S/C16H16N4O2/c1-11-13(8-18-19(11)2)16-15(12-6-4-3-5-7-12)17-10-20(16)9-14(21)22/h3-8,10H,9H2,1-2H3,(H,21,22)
• InChIKey: BPCHBDAVJDYUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(1,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]acetic acid
• Synonyms: [5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.1139053
• Log P: 0.7589034
• Molar Refractivity: 93.8251 cm^3
• Polarizability: 33.572067 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.1009107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50272596

供应商提供(Chembridge)

• Log P: 2.97
• LOG S: -3.5
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1