3-(2-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide

• ChemBase ID: 628701
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: c1(c([nH]nc1C)C)CNC(=O)CC(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H22ClN3O2/c1-13-19(14(2)25-24-13)12-23-21(27)11-18(15-6-5-7-16(26)10-15)17-8-3-4-9-20(17)22/h3-10,18,26H,11-12H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: IMWYUEBOHUJAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide
• Synonyms: 3-(2-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-hydroxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438561
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.55031
• LogD (pH = 7.4): 3.549219
• Log P: 3.5531871
• Molar Refractivity: 108.156 cm^3
• Polarizability: 40.88795 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.07
• LOG S: -5.46
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6