5-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 641797
• Molecular Formular: C15H18F2N4O
• Molecular Mass: 308.3264264
• Monoisotopic Mass: 308.14486766
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(c(ccc2OC)F)F)CCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCC1c1[nH]nc(n1)C)F)F
• InChI: InChI=1S/C15H18F2N4O/c1-9-18-15(20-19-9)12-4-3-7-21(12)8-10-13(22-2)6-5-11(16)14(10)17/h5-6,12H,3-4,7-8H2,1-2H3,(H,18,19,20)
• InChIKey: BJFAGZKBYPGGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-[1-(2,3-difluoro-6-methoxybenzyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.358182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4940257
• LogD (pH = 7.4): 2.5755286
• Log P: 2.6214194
• Molar Refractivity: 80.2085 cm^3
• Polarizability: 29.545303 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -1.47
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4