1-ethyl-5-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole

• ChemBase ID: 549741
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)C[C@@H]1NCCC1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)C[C@H]1CCCN1
• InChI: InChI=1S/C18H22N6/c1-2-24-18(20-12-22-24)17-16(14-7-4-3-5-8-14)21-13-23(17)11-15-9-6-10-19-15/h3-5,7-8,12-13,15,19H,2,6,9-11H2,1H3/t15-/m1/s1
• InChIKey: FYVAFKKSTCPHCP-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-{5-phenyl-3-[(2R)-pyrrolidin-2-ylmethyl]imidazol-4-yl}-1,2,4-triazole
• Synonyms: 1-ethyl-5-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0070941
• LogD (pH = 7.4): -0.8302954
• Log P: 2.2556083
• Molar Refractivity: 116.4145 cm^3
• Polarizability: 37.850956 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -3.17
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5