5-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 496492
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(ncc1)c1ccc(n3cncc3)cc1)c2)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(cc2)Cn1ccnc1c1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C22H20N6O/c1-25-19-8-3-16(13-20(19)26(2)22(25)29)14-27-12-10-24-21(27)17-4-6-18(7-5-17)28-11-9-23-15-28/h3-13,15H,14H2,1-2H3
• InChIKey: PPOSDUZZPQCGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({2-[4-(imidazol-1-yl)phenyl]imidazol-1-yl}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7310739
• LogD (pH = 7.4): 2.7940214
• Log P: 2.853022
• Molar Refractivity: 131.7407 cm^3
• Polarizability: 42.96171 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.95
• Polar Surface Area: 62.57 Å^2
• Rotatable Bonds: 4