1-[5-(4-methyl-1H-imidazol-5-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 835000
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(nc(nn1CC(O)CC)C1(CC1)c1ccccc1)c1c(nc[nH]1)C
• Canonical SMILES: CCC(Cn1nc(nc1c1[nH]cnc1C)C1(CC1)c1ccccc1)O
• InChI: InChI=1S/C19H23N5O/c1-3-15(25)11-24-17(16-13(2)20-12-21-16)22-18(23-24)19(9-10-19)14-7-5-4-6-8-14/h4-8,12,15,25H,3,9-11H2,1-2H3,(H,20,21)
• InChIKey: ZCMALUMUEFFYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(4-methyl-1H-imidazol-5-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[5-(5-methyl-3H-imidazol-4-yl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-[5-(4-methyl-1H-imidazol-5-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.852696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.527321
• LogD (pH = 7.4): 2.7960322
• Log P: 2.8010821
• Molar Refractivity: 129.01 cm^3
• Polarizability: 37.30966 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 6