3-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}-N-(2-methylphenyl)propanamide

• ChemBase ID: 694898
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(n(ccn1)CCC(=O)Nc1c(C)cccc1)c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(Nc1ccccc1C)CCn1ccnc1c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H21N5O/c1-17-4-2-3-5-20(17)25-21(28)10-13-26-15-12-24-22(26)18-6-8-19(9-7-18)27-14-11-23-16-27/h2-9,11-12,14-16H,10,13H2,1H3,(H,25,28)
• InChIKey: GMCRKIZXOOYZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{2-[4-(imidazol-1-yl)phenyl]imidazol-1-yl}-N-(2-methylphenyl)propanamide
• Synonyms: 3-{2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}-N-(2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3906608
• LogD (pH = 7.4): 3.4682012
• Log P: 3.529106
• Molar Refractivity: 131.062 cm^3
• Polarizability: 42.593117 Å^3
• Polar Surface Area: 64.74 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: 2.9
• LOG S: -4.38
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6