1-[(3S)-1-benzylpyrrolidin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 442677
• Molecular Formular: C23H23N5
• Molecular Mass: 369.46222
• Monoisotopic Mass: 369.19534576
• SMILES: c1(n(cnc1c1ccccc1)[C@@H]1CN(CC1)Cc1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)CN1CC[C@@H](C1)n1cnc(c1c1[nH]ccn1)c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-3-7-18(8-4-1)15-27-14-11-20(16-27)28-17-26-21(19-9-5-2-6-10-19)22(28)23-24-12-13-25-23/h1-10,12-13,17,20H,11,14-16H2,(H,24,25)/t20-/m0/s1
• InChIKey: JHLVXBOSNJDCRL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-1-benzylpyrrolidin-3-yl]-5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[(3S)-1-benzylpyrrolidin-3-yl]-5-(1H-imidazol-2-yl)-4-phenylimidazole
• Synonyms: 3'-[(3S)-1-benzylpyrrolidin-3-yl]-5'-phenyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.020301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.3017256E-4
• LogD (pH = 7.4): 1.8213812
• Log P: 3.6291485
• Molar Refractivity: 121.8059 cm^3
• Polarizability: 44.795986 Å^3
• Polar Surface Area: 49.74 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: 3.51
• LOG S: -3.88
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5