1-(3-chloro-2-fluorophenyl)-3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase ID: 849787
• Molecular Formular: C15H19ClFN5O2
• Molecular Mass: 355.7950632
• Monoisotopic Mass: 355.12113077
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1c(c(Cl)ccc1)F)C
• Canonical SMILES: CC(c1nncn1CCCOC)NC(=O)Nc1cccc(c1F)Cl
• InChI: InChI=1S/C15H19ClFN5O2/c1-10(14-21-18-9-22(14)7-4-8-24-2)19-15(23)20-12-6-3-5-11(16)13(12)17/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,19,20,23)
• InChIKey: HGGFPOFFYMQSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-fluorophenyl)-3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC Traditional name: 1-(3-chloro-2-fluorophenyl)-3-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}urea
• Synonyms: N-(3-chloro-2-fluorophenyl)-N'-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.369133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3718638
• LogD (pH = 7.4): 1.37193
• Log P: 1.3719758
• Molar Refractivity: 91.9257 cm^3
• Polarizability: 33.406704 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -3.61
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7