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

• ChemBase ID: 680196
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H17N5O2/c1-2-9-5-3-4-6-10(9)15-12(19)14-8-7-11-16-13(20)18-17-11/h3-6H,2,7-8H2,1H3,(H2,14,15,19)(H2,16,17,18,20)
• InChIKey: QSWDHZUBTXEQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554779
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.4372063
• LogD (pH = 7.4): 1.4104486
• Log P: 1.4375601
• Molar Refractivity: 75.4425 cm^3
• Polarizability: 27.861073 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.65
• LOG S: -1.76
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 5