1-methyl-2-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 559916
• Molecular Formular: C20H17N7
• Molecular Mass: 355.39588
• Monoisotopic Mass: 355.15454358
• SMILES: c1(c2n(c3ccc(c4nnc([nH]4)C)cc3)ccn2)nc2c(n1C)cccc2
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H17N7/c1-13-22-18(25-24-13)14-7-9-15(10-8-14)27-12-11-21-19(27)20-23-16-5-3-4-6-17(16)26(20)2/h3-12H,1-2H3,(H,22,24,25)
• InChIKey: UGSTYZDREJQMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]imidazol-2-yl}-1,3-benzodiazole
• Synonyms: 1-methyl-2-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.681985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6785378
• LogD (pH = 7.4): 2.7168305
• Log P: 2.717573
• Molar Refractivity: 145.5939 cm^3
• Polarizability: 41.0912 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.29
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3