5-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 434695
• Molecular Formular: C19H23FN6
• Molecular Mass: 354.4245232
• Monoisotopic Mass: 354.19682299
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCCC1c1[nH]nc(n1)C)C
• InChI: InChI=1S/C19H23FN6/c1-12-17(13(2)26(24-12)16-8-6-15(20)7-9-16)11-25-10-4-5-18(25)19-21-14(3)22-23-19/h6-9,18H,4-5,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: RIFCQLXDOAFTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.366313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8475509
• LogD (pH = 7.4): 2.907763
• Log P: 2.8507807
• Molar Refractivity: 101.6318 cm^3
• Polarizability: 37.865833 Å^3
• Polar Surface Area: 62.63 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: 2.03
• LOG S: -2.51
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4