1-(2H-1,3-benzodioxol-5-yl)-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 765024
• Molecular Formular: C13H15N5O3
• Molecular Mass: 289.2899
• Monoisotopic Mass: 289.11748937
• SMILES: n1nccn1CCCNC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)NCCCn1nncc1
• InChI: InChI=1S/C13H15N5O3/c19-13(14-4-1-6-18-7-5-15-17-18)16-10-2-3-11-12(8-10)21-9-20-11/h2-3,5,7-8H,1,4,6,9H2,(H2,14,16,19)
• InChIKey: PAMATGFHBCDQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.653463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6329774
• LogD (pH = 7.4): 0.6329847
• Log P: 0.632985
• Molar Refractivity: 86.4761 cm^3
• Polarizability: 28.103928 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -2.37
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5