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

• ChemBase ID: 567067
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c2c(ncn2CCCO)c2ccccc2)cn(nc1)C(C)C
• Canonical SMILES: OCCCn1cnc(c1c1cnn(c1)C(C)C)c1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-14(2)22-12-16(11-20-22)18-17(15-7-4-3-5-8-15)19-13-21(18)9-6-10-23/h3-5,7-8,11-14,23H,6,9-10H2,1-2H3
• InChIKey: ZYNSAKVZRCBFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.112934
• LogD (pH = 7.4): 2.2477596
• Log P: 2.2498548
• Molar Refractivity: 102.9159 cm^3
• Polarizability: 37.418293 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.34
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6