1-[3-(1H-imidazol-1-yl)propyl]-5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 339664
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCCn1cncc1)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)c1n(CCCn2cncc2)cnc1c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-15-12-21-19(23-15)18-17(16-6-3-2-4-7-16)22-14-25(18)10-5-9-24-11-8-20-13-24/h2-4,6-8,11-14H,5,9-10H2,1H3,(H,21,23)
• InChIKey: CPWGSYRUZKLQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.429296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1622252
• LogD (pH = 7.4): 1.9610189
• Log P: 2.0360856
• Molar Refractivity: 108.005 cm^3
• Polarizability: 38.7458 Å^3
• Polar Surface Area: 64.32 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: 2.07
• LOG S: -3.39
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 6