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

• ChemBase ID: 607367
• Molecular Formular: C14H19N5O5
• Molecular Mass: 337.33116
• Monoisotopic Mass: 337.13861873
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCCc2n[nH]c(=O)[nH]2)cc(c1OC)OC
• InChI: InChI=1S/C14H19N5O5/c1-22-9-6-8(7-10(23-2)12(9)24-3)16-13(20)15-5-4-11-17-14(21)19-18-11/h6-7H,4-5H2,1-3H3,(H2,15,16,20)(H2,17,18,19,21)
• InChIKey: JOVYTJORYWFMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554775
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.0062023774
• LogD (pH = 7.4): -0.02055558
• Log P: 0.006556261
• Molar Refractivity: 85.1899 cm^3
• Polarizability: 31.936464 Å^3
• Polar Surface Area: 122.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.58
• LOG S: -2.47
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 7