5-(5-ethylfuran-2-yl)-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole

• ChemBase ID: 757779
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(n(cnc1c1ccccc1)Cc1n2c(nn1)CCC2)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1n(cnc1c1ccccc1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C21H21N5O/c1-2-16-10-11-17(27-16)21-20(15-7-4-3-5-8-15)22-14-25(21)13-19-24-23-18-9-6-12-26(18)19/h3-5,7-8,10-11,14H,2,6,9,12-13H2,1H3
• InChIKey: CNANDYILZJRUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-ethylfuran-2-yl)-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC Traditional name: 5-(5-ethylfuran-2-yl)-4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• Synonyms: 3-{[5-(5-ethyl-2-furyl)-4-phenyl-1H-imidazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7049034
• LogD (pH = 7.4): 2.7528932
• Log P: 2.753546
• Molar Refractivity: 105.0953 cm^3
• Polarizability: 41.46817 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -4.11
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 5