N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 837824
• Molecular Formular: C21H22ClN5O
• Molecular Mass: 395.88528
• Monoisotopic Mass: 395.15128803
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN5O/c22-18-7-5-15(6-8-18)19-17(14-25-26-19)13-24-21(28)20(27-10-1-2-11-27)16-4-3-9-23-12-16/h3-9,12,14,20H,1-2,10-11,13H2,(H,24,28)(H,25,26)
• InChIKey: VPYHQQYTFIBWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.508251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0895098
• LogD (pH = 7.4): 2.6272013
• Log P: 2.8752182
• Molar Refractivity: 110.4026 cm^3
• Polarizability: 43.531876 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -2.69
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6