5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase ID: 522347
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c1(n(cnc1c1ccccc1)C1CCNC1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1c(ncn1C1CNCC1)c1ccccc1
• InChI: InChI=1S/C17H19N5/c1-12-15(20-10-19-12)17-16(13-5-3-2-4-6-13)21-11-22(17)14-7-8-18-9-14/h2-6,10-11,14,18H,7-9H2,1H3,(H,19,20)
• InChIKey: KWSLYNKVCIIAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole
• IUPAC Traditional name: 5-(5-methyl-3H-imidazol-4-yl)-4-phenyl-1-(pyrrolidin-3-yl)imidazole
• Synonyms: 5'-methyl-5-phenyl-3-pyrrolidin-3-yl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0383835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.614021
• LogD (pH = 7.4): -1.8561261
• Log P: 1.1954538
• Molar Refractivity: 86.4022 cm^3
• Polarizability: 35.779495 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -1.37
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3