(1S,2S)-2-{5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenyl-1H-imidazol-1-yl}cyclohexan-1-ol

• ChemBase ID: 604752
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: n1(c(c2n[nH]c(c2)CC(C)C)c(nc1)c1ccccc1)[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1c(ncn1[C@H]1CCCC[C@@H]1O)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)12-17-13-18(25-24-17)22-21(16-8-4-3-5-9-16)23-14-26(22)19-10-6-7-11-20(19)27/h3-5,8-9,13-15,19-20,27H,6-7,10-12H2,1-2H3,(H,24,25)/t19-,20-/m0/s1
• InChIKey: GSPGMVHQRANRFJ-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenyl-1H-imidazol-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenylimidazol-1-yl}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-[5-(5-isobutyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.495749
• LogD (pH = 7.4): 4.546137
• Log P: 4.546827
• Molar Refractivity: 108.2018 cm^3
• Polarizability: 44.06717 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.36
• LOG S: -5.58
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5