3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase ID: 509012
• Molecular Formular: C15H17F2N5O3
• Molecular Mass: 353.3239864
• Monoisotopic Mass: 353.12994587
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c2OC(Oc2ccc1)(F)F)C
• Canonical SMILES: O=C(Nc1cccc2c1OC(O2)(F)F)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C15H17F2N5O3/c1-9-19-10(2)22(21-9)8-4-7-18-14(23)20-11-5-3-6-12-13(11)25-15(16,17)24-12/h3,5-6H,4,7-8H2,1-2H3,(H2,18,20,23)
• InChIKey: DUJCLBQCFCSQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.624619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6975644
• LogD (pH = 7.4): 2.698484
• Log P: 2.698521
• Molar Refractivity: 94.4282 cm^3
• Polarizability: 31.236883 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: 2.45
• LOG S: -3.87
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5