3-methyl-5-({5-[2-(5-methylfuran-2-yl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)-4H-1,2,4-triazole

• ChemBase ID: 785075
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc([nH]1)C)CC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(Cc1n(cnc1c1ccccc1)Cc1nnc([nH]1)C)C
• InChI: InChI=1S/C21H23N5O/c1-14(19-10-9-15(2)27-19)11-18-21(17-7-5-4-6-8-17)22-13-26(18)12-20-23-16(3)24-25-20/h4-10,13-14H,11-12H2,1-3H3,(H,23,24,25)
• InChIKey: KDPWDHRHOWLWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.032968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1703606
• LogD (pH = 7.4): 2.7040734
• Log P: 2.7226398
• Molar Refractivity: 106.7609 cm^3
• Polarizability: 40.741875 Å^3
• Polar Surface Area: 72.53 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.33
• Polar Surface Area: 72.53 Å^2