3-{5-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}propan-1-ol

• ChemBase ID: 725423
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(c(n(c(c1)C)C(C)C)C)c1c(ncn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1cc(n(c1C)C(C)C)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-15(2)24-16(3)13-19(17(24)4)21-20(18-9-6-5-7-10-18)22-14-23(21)11-8-12-25/h5-7,9-10,13-15,25H,8,11-12H2,1-4H3
• InChIKey: RICDPBJPTRLDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}propan-1-ol
• IUPAC Traditional name: 3-[5-(1-isopropyl-2,5-dimethylpyrrol-3-yl)-4-phenylimidazol-1-yl]propan-1-ol
• Synonyms: 3-[5-(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3210137
• LogD (pH = 7.4): 3.5212226
• Log P: 3.5246775
• Molar Refractivity: 103.9674 cm^3
• Polarizability: 41.884068 Å^3
• Polar Surface Area: 42.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.17
• LOG S: -6.08
• Polar Surface Area: 42.98 Å^2
• Rotatable Bonds: 6