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

• ChemBase ID: 760336
• Molecular Formular: C10H15N5O2
• Molecular Mass: 237.2584
• Monoisotopic Mass: 237.12257475
• SMILES: N1(C(=O)NCC1=O)Cc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C10H15N5O2/c1-6(2)3-7-12-8(14-13-7)5-15-9(16)4-11-10(15)17/h6H,3-5H2,1-2H3,(H,11,17)(H,12,13,14)
• InChIKey: QJICZHIADTUWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{[5-(2-methylpropyl)-2H-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• Synonyms: 3-[(3-isobutyl-1H-1,2,4-triazol-5-yl)methyl]imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.126664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39167553
• LogD (pH = 7.4): 0.32031465
• Log P: 0.39271805
• Molar Refractivity: 61.1448 cm^3
• Polarizability: 22.70534 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.25
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4