3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4,5-trimethoxyphenyl)urea

• ChemBase ID: 497876
• Molecular Formular: C13H17N5O5
• Molecular Mass: 323.30458
• Monoisotopic Mass: 323.12296867
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc(c1OC)OC
• InChI: InChI=1S/C13H17N5O5/c1-21-8-4-7(5-9(22-2)11(8)23-3)15-12(19)14-6-10-16-13(20)18-17-10/h4-5H,6H2,1-3H3,(H2,14,15,19)(H2,16,17,18,20)
• InChIKey: GDICQWSCPWKKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4,5-trimethoxyphenyl)urea
• IUPAC Traditional name: 3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(3,4,5-trimethoxyphenyl)urea
• Synonyms: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N'-(3,4,5-trimethoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.412997
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.23094688
• LogD (pH = 7.4): -0.26752624
• Log P: -0.23045647
• Molar Refractivity: 80.4905 cm^3
• Polarizability: 30.116558 Å^3
• Polar Surface Area: 122.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.75
• LOG S: -2.23
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 6