1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]urea

• ChemBase ID: 653646
• Molecular Formular: C17H14FN5O3
• Molecular Mass: 355.3231632
• Monoisotopic Mass: 355.10806755
• SMILES: c1([nH]c(nn1)NC(=O)NCc1cc2c(OCO2)cc1)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1ccccc1F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H14FN5O3/c18-12-4-2-1-3-11(12)15-20-16(23-22-15)21-17(24)19-8-10-5-6-13-14(7-10)26-9-25-13/h1-7H,8-9H2,(H3,19,20,21,22,23,24)
• InChIKey: LPAKFUMMGDEJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]urea
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]urea
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N'-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 101.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3
• Log P: 2.96
• LOG S: -4.32

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.3542767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2162554
• LogD (pH = 7.4): 1.9521499
• Log P: 2.2215939
• Molar Refractivity: 102.8362 cm^3
• Polarizability: 34.35632 Å^3
• Polar Surface Area: 101.16 Å^2