1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 576638
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: n1(c2cc(NC(=O)NCCCn3nncc3)c(cc2)CC)cnnc1
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCCn1nncc1)n1cnnc1
• InChI: InChI=1S/C16H20N8O/c1-2-13-4-5-14(23-11-19-20-12-23)10-15(13)21-16(25)17-6-3-8-24-9-7-18-22-24/h4-5,7,9-12H,2-3,6,8H2,1H3,(H2,17,21,25)
• InChIKey: GJVSWUDVWUMZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.450141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7703111
• LogD (pH = 7.4): 0.77045226
• Log P: 0.7704544
• Molar Refractivity: 118.516 cm^3
• Polarizability: 35.3812 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.65
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7