3-{1-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase ID: 316428
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C#N)ccc1)[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: N#Cc1cccc(c1)c1c(ncn1[C@H]1CN(C[C@@H]1O)C(C)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-16(2)26-13-20(21(28)14-26)27-15-25-22(18-8-4-3-5-9-18)23(27)19-10-6-7-17(11-19)12-24/h3-11,15-16,20-21,28H,13-14H2,1-2H3/t20-,21-/m0/s1
• InChIKey: UZPJMHMKXVNLSV-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC Traditional name: 3-{3-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-5-phenylimidazol-4-yl}benzonitrile
• Synonyms: 3-{1-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16501538
• LogD (pH = 7.4): 1.7665651
• Log P: 3.584785
• Molar Refractivity: 110.2592 cm^3
• Polarizability: 45.192726 Å^3
• Polar Surface Area: 65.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -3.98
• Polar Surface Area: 65.08 Å^2
• Rotatable Bonds: 4