3-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase ID: 447100
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(n(nc(n1)C1CCOCC1)C1Cc2c(C1)cccc2)CN1C(=O)NCC1=O
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1C1Cc2c(C1)cccc2)C1CCOCC1
• InChI: InChI=1S/C20H23N5O3/c26-18-11-21-20(27)24(18)12-17-22-19(13-5-7-28-8-6-13)23-25(17)16-9-14-3-1-2-4-15(14)10-16/h1-4,13,16H,5-12H2,(H,21,27)
• InChIKey: UPVLVFUTNNLCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{[2-(2,3-dihydro-1H-inden-2-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• Synonyms: 3-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.968889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4481318
• LogD (pH = 7.4): 1.4481434
• Log P: 1.4481553
• Molar Refractivity: 113.6824 cm^3
• Polarizability: 38.610348 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.63
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4