(1S,2S)-2-[4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]cyclohexan-1-ol

• ChemBase ID: 466200
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(n(cnc1c1ccccc1)[C@@H]1[C@@H](O)CCCC1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1c(ncn1[C@H]1CCCC[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-2-13-24-14-12-22-21(24)20-19(16-8-4-3-5-9-16)23-15-25(20)17-10-6-7-11-18(17)26/h3-5,8-9,12,14-15,17-18,26H,2,6-7,10-11,13H2,1H3/t17-,18-/m0/s1
• InChIKey: ZVRPZAWHNWUMAA-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-[4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-[4-phenyl-5-(1-propylimidazol-2-yl)imidazol-1-yl]cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-(5'-phenyl-1-propyl-1H,3'H-2,4'-biimidazol-3'-yl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Log P: 3.7652023
• Molar Refractivity: 113.1526 cm^3
• Polarizability: 41.51814 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.5084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.464422
• LogD (pH = 7.4): 3.759538

供应商提供(Chembridge)

• Log P: 4.37
• LOG S: -5.49
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1