(2S)-1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 830741
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: n1(nc(c(c1)CN1[C@H](C(=O)N)CCC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN1CCC[C@H]1C(=O)N)c1ccccc1F
• InChI: InChI=1S/C22H23FN4O2/c1-29-17-10-8-15(9-11-17)21-16(13-26-12-4-7-20(26)22(24)28)14-27(25-21)19-6-3-2-5-18(19)23/h2-3,5-6,8-11,14,20H,4,7,12-13H2,1H3,(H2,24,28)/t20-/m0/s1
• InChIKey: GWSVQDBGXDFXGP-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.223247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3643129
• LogD (pH = 7.4): 2.980642
• Log P: 3.3073618
• Molar Refractivity: 109.5993 cm^3
• Polarizability: 43.576283 Å^3
• Polar Surface Area: 73.38 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: 2.43
• LOG S: -4.15
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6