3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 727781
• Molecular Formular: C24H24FN5O2
• Molecular Mass: 433.4780632
• Monoisotopic Mass: 433.19140325
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C(c2nonc2C)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC1c1nonc1C)c1ccccc1
• InChI: InChI=1S/C24H24FN5O2/c1-16-23(28-32-27-16)22-9-6-12-29(22)14-17-15-30(18-7-4-3-5-8-18)26-24(17)20-11-10-19(31-2)13-21(20)25/h3-5,7-8,10-11,13,15,22H,6,9,12,14H2,1-2H3
• InChIKey: VOVPUARMLPJVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.694308
• LogD (pH = 7.4): 4.028761
• Log P: 4.162482
• Molar Refractivity: 120.745 cm^3
• Polarizability: 46.992115 Å^3
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.7
• LOG S: -4.27
• Polar Surface Area: 69.21 Å^2
• Rotatable Bonds: 5