4-(2,4-difluoro-3-methoxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole

• ChemBase ID: 549590
• Molecular Formular: C15H15F2N5O
• Molecular Mass: 319.3093064
• Monoisotopic Mass: 319.12446657
• SMILES: c1(nnn(c1)CCCn1cncc1)c1c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)c1nnn(c1)CCCn1cncc1
• InChI: InChI=1S/C15H15F2N5O/c1-23-15-12(16)4-3-11(14(15)17)13-9-22(20-19-13)7-2-6-21-8-5-18-10-21/h3-5,8-10H,2,6-7H2,1H3
• InChIKey: IQYQSDFVHDTJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluoro-3-methoxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(2,4-difluoro-3-methoxyphenyl)-1-[3-(imidazol-1-yl)propyl]-1,2,3-triazole
• Synonyms: 4-(2,4-difluoro-3-methoxyphenyl)-1-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.615098
• LogD (pH = 7.4): 2.0792713
• Log P: 2.147925
• Molar Refractivity: 91.7845 cm^3
• Polarizability: 30.89507 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -2.9
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 6