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

• ChemBase ID: 496441
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(n(nc(n1)C1CCOCC1)c1cc2c(cc1)CCC2)CC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1nc(nn1c1ccc2c(c1)CCC2)C1CCOCC1
• InChI: InChI=1S/C20H23N5O3/c26-19-16(21-20(27)23-19)11-17-22-18(13-6-8-28-9-7-13)24-25(17)15-5-4-12-2-1-3-14(12)10-15/h4-5,10,13,16H,1-3,6-9,11H2,(H2,21,23,26,27)
• InChIKey: BTVUKHMCQNJVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.631149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.086264
• LogD (pH = 7.4): 2.0837955
• Log P: 2.0863168
• Molar Refractivity: 103.2225 cm^3
• Polarizability: 39.33915 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -3.33
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4