1-(2-propylphenyl)-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 703103
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1nccn1CCCNC(=O)Nc1c(CCC)cccc1
• Canonical SMILES: CCCc1ccccc1NC(=O)NCCCn1nncc1
• InChI: InChI=1S/C15H21N5O/c1-2-6-13-7-3-4-8-14(13)18-15(21)16-9-5-11-20-12-10-17-19-20/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3,(H2,16,18,21)
• InChIKey: MMQZJNYGAOTTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692267
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4123027
• LogD (pH = 7.4): 2.41231
• Log P: 2.4123104
• Molar Refractivity: 94.9524 cm^3
• Polarizability: 31.00196 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -3.47
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7