1-ethyl-5-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole

• ChemBase ID: 842559
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)Cc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc(c1c1ncnn1CC)c1ccccc1
• InChI: InChI=1S/C19H21N7O/c1-3-26-19(20-12-22-26)18-17(14-7-5-4-6-8-14)21-13-25(18)10-15-9-16(11-27-2)24-23-15/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)
• InChIKey: DPGQOOMQXJPOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-(3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-phenylimidazol-4-yl)-1,2,4-triazole
• Synonyms: 1-ethyl-5-(1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.084651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0252068
• LogD (pH = 7.4): 2.05989
• Log P: 2.0603542
• Molar Refractivity: 125.7013 cm^3
• Polarizability: 40.425262 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.53
• LOG S: -4.01
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 7