(2S)-2-[4-(2,4-difluoro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide

• ChemBase ID: 425759
• Molecular Formular: C15H18F2N4O2
• Molecular Mass: 324.3258264
• Monoisotopic Mass: 324.13978228
• SMILES: n1(nnc(c1)c1c(c(c(cc1)F)OC)F)[C@H](C(=O)N)CC(C)C
• Canonical SMILES: COc1c(F)ccc(c1F)c1nnn(c1)[C@H](C(=O)N)CC(C)C
• InChI: InChI=1S/C15H18F2N4O2/c1-8(2)6-12(15(18)22)21-7-11(19-20-21)9-4-5-10(16)14(23-3)13(9)17/h4-5,7-8,12H,6H2,1-3H3,(H2,18,22)/t12-/m0/s1
• InChIKey: DLGCSAFKYGPYKE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(2,4-difluoro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-[4-(2,4-difluoro-3-methoxyphenyl)-1,2,3-triazol-1-yl]-4-methylpentanamide
• Synonyms: (2S)-2-[4-(2,4-difluoro-3-methoxyphenyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6749527
• LogD (pH = 7.4): 2.6749535
• Log P: 2.6749535
• Molar Refractivity: 91.0529 cm^3
• Polarizability: 31.395327 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.24
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6