1-(1-benzylpyrrolidin-3-yl)-2-(1H-imidazol-4-yl)-1H-imidazole

• ChemBase ID: 781356
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c1(n(C2CN(CC2)Cc2ccccc2)ccn1)c1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)n1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C17H19N5/c1-2-4-14(5-3-1)11-21-8-6-15(12-21)22-9-7-19-17(22)16-10-18-13-20-16/h1-5,7,9-10,13,15H,6,8,11-12H2,(H,18,20)
• InChIKey: GOLHPWNBNUGNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)-2-(1H-imidazol-4-yl)-1H-imidazole
• IUPAC Traditional name: 1-(1-benzylpyrrolidin-3-yl)-2-(1H-imidazol-4-yl)imidazole
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.301506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3329184
• LogD (pH = 7.4): 0.35595262
• Log P: 2.0619218
• Molar Refractivity: 96.7922 cm^3
• Polarizability: 33.76673 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -1.83
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4