(2S)-1-{5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}propan-2-ol

• ChemBase ID: 405231
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c2n(cnc2c2ccccc2)C[C@@H](O)C)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1n(cnc1c1ccccc1)C[C@@H](O)C
• InChI: InChI=1S/C22H22N4O2/c1-16(27)13-25-15-23-21(17-8-4-3-5-9-17)22(25)18-12-24-26(14-18)19-10-6-7-11-20(19)28-2/h3-12,14-16,27H,13H2,1-2H3/t16-/m0/s1
• InChIKey: DOMUFWDHABEEHL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}propan-2-ol
• IUPAC Traditional name: (2S)-1-{5-[1-(2-methoxyphenyl)pyrazol-4-yl]-4-phenylimidazol-1-yl}propan-2-ol
• Synonyms: (2S)-1-{5-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2031822
• LogD (pH = 7.4): 3.3314018
• Log P: 3.3333743
• Molar Refractivity: 109.2234 cm^3
• Polarizability: 44.78535 Å^3
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.86
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 6