1-{3-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase ID: 585354
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(nc(nn1C)CCOCC)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: CCOCCc1nn(c(n1)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C16H21N5O2/c1-3-23-10-7-14-18-15(20(2)19-14)12-5-4-6-13(11-12)21-9-8-17-16(21)22/h4-6,11H,3,7-10H2,1-2H3,(H,17,22)
• InChIKey: IEHZALDTCBUYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[5-(2-ethoxyethyl)-2-methyl-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• Synonyms: 1-{3-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5098025
• LogD (pH = 7.4): 1.509855
• Log P: 1.5098556
• Molar Refractivity: 109.3462 cm^3
• Polarizability: 33.39772 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.14
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6