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

• ChemBase ID: 742922
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCC[C@H]1C(=O)N)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-28-19-10-5-7-16(13-19)21-17(14-25-12-6-11-20(25)22(23)27)15-26(24-21)18-8-3-2-4-9-18/h2-5,7-10,13,15,20H,6,11-12,14H2,1H3,(H2,23,27)/t20-/m0/s1
• InChIKey: XZKBXPHUPRROHU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.768651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1408867
• LogD (pH = 7.4): 2.7914727
• Log P: 3.16466
• Molar Refractivity: 109.3829 cm^3
• Polarizability: 43.961533 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: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -3.56
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5