3-(2-chlorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-phenylpropanamide

• ChemBase ID: 571575
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: n1[nH]c(cc1CNC(=O)CC(c1c(Cl)cccc1)c1ccccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C21H22ClN3O2/c1-27-14-17-11-16(24-25-17)13-23-21(26)12-19(15-7-3-2-4-8-15)18-9-5-6-10-20(18)22/h2-11,19H,12-14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: YCCARDDZOIASTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-phenylpropanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-phenylpropanamide
• Synonyms: 3-(2-chlorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4030323
• LogD (pH = 7.4): 3.4030526
• Log P: 3.403071
• Molar Refractivity: 107.3563 cm^3
• Polarizability: 41.12998 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -4.42
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 8