4-(4-methoxy-3-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)-4H-1,2,4-triazole

• ChemBase ID: 656020
• Molecular Formular: C21H17N7O
• Molecular Mass: 383.40598
• Monoisotopic Mass: 383.1494582
• SMILES: n1(c(ncc1)c1cc(n2nccc2)ccc1)c1cc(n2cnnc2)ccc1OC
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1cccc(c1)n1cccn1)n1cnnc1
• InChI: InChI=1S/C21H17N7O/c1-29-20-7-6-17(26-14-23-24-15-26)13-19(20)27-11-9-22-21(27)16-4-2-5-18(12-16)28-10-3-8-25-28/h2-15H,1H3
• InChIKey: YAGGYPIMVUBBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxy-3-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(4-methoxy-3-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}phenyl)-1,2,4-triazole
• Synonyms: 4-(4-methoxy-3-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0923884
• LogD (pH = 7.4): 2.4825816
• Log P: 2.4920406
• Molar Refractivity: 142.0975 cm^3
• Polarizability: 43.50506 Å^3
• Polar Surface Area: 75.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.34
• LOG S: -4.85
• Polar Surface Area: 75.58 Å^2
• Rotatable Bonds: 5