3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-{[2-(1H-imidazol-1-yl)phenyl]methyl}urea

• ChemBase ID: 323663
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(ncn(n1)CC)NC(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C15H17N7O/c1-2-22-11-18-14(20-22)19-15(23)17-9-12-5-3-4-6-13(12)21-8-7-16-10-21/h3-8,10-11H,2,9H2,1H3,(H2,17,19,20,23)
• InChIKey: SXZKOGXUGBTTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-{[2-(1H-imidazol-1-yl)phenyl]methyl}urea
• IUPAC Traditional name: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-{[2-(imidazol-1-yl)phenyl]methyl}urea
• Synonyms: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-N'-[2-(1H-imidazol-1-yl)benzyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.675887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8908427
• LogD (pH = 7.4): 1.3332636
• Log P: 1.3656588
• Molar Refractivity: 109.8275 cm^3
• Polarizability: 32.56667 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -2.97
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5