1-{1-[1-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 377356
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CCCCC1)C(N1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1C(c1nc(nn1C1CCCCC1)COc1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-16(24-14-8-13-20(24)26)21-22-19(15-27-18-11-6-3-7-12-18)23-25(21)17-9-4-2-5-10-17/h3,6-7,11-12,16-17H,2,4-5,8-10,13-15H2,1H3
• InChIKey: MIFACYOKQCVFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[2-cyclohexyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{1-[1-cyclohexyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.486783
• LogD (pH = 7.4): 3.4867868
• Log P: 3.4867868
• Molar Refractivity: 115.2663 cm^3
• Polarizability: 40.133854 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -4.61
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6