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

• ChemBase ID: 674562
• Molecular Formular: C23H21N5
• Molecular Mass: 367.44634
• Monoisotopic Mass: 367.1796957
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#N)cc1)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)c1c(ncn1C(Cc1[nH]nc(c1)C)C)c1ccccc1
• InChI: InChI=1S/C23H21N5/c1-16-12-21(27-26-16)13-17(2)28-15-25-22(19-6-4-3-5-7-19)23(28)20-10-8-18(14-24)9-11-20/h3-12,15,17H,13H2,1-2H3,(H,26,27)
• InChIKey: VGCAYXCMRIMUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.857744
• LogD (pH = 7.4): 4.08729
• Log P: 4.0914135
• Molar Refractivity: 111.4622 cm^3
• Polarizability: 44.501793 Å^3
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -5.2
• Polar Surface Area: 70.29 Å^2
• Rotatable Bonds: 5