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

• ChemBase ID: 499317
• Molecular Formular: C21H20ClFN4O
• Molecular Mass: 398.8611032
• Monoisotopic Mass: 398.13096718
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C21H20ClFN4O/c22-18-5-2-1-4-17(18)20-14(12-26-11-3-6-19(26)21(24)28)13-27(25-20)16-9-7-15(23)8-10-16/h1-2,4-5,7-10,13,19H,3,6,11-12H2,(H2,24,28)/t19-/m0/s1
• InChIKey: XLYPMYPOEPCDDO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.71678
• LogD (pH = 7.4): 3.9643977
• Log P: 4.069078
• Molar Refractivity: 107.9409 cm^3
• Polarizability: 42.929813 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -4.45
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5