3-(4-chlorophenyl)-N-methyl-3-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase ID: 345588
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: C(=O)(CC(c1ccc(cc1)Cl)c1ccccc1)N(CCc1c[nH]nc1)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H22ClN3O/c1-25(12-11-16-14-23-24-15-16)21(26)13-20(17-5-3-2-4-6-17)18-7-9-19(22)10-8-18/h2-10,14-15,20H,11-13H2,1H3,(H,23,24)
• InChIKey: JZGYXQYTFLQINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-N-methyl-3-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(4-chlorophenyl)-N-methyl-3-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide
• Synonyms: 3-(4-chlorophenyl)-N-methyl-3-phenyl-N-[2-(1H-pyrazol-4-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.295594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0380173
• LogD (pH = 7.4): 4.0381565
• Log P: 4.0381584
• Molar Refractivity: 106.0856 cm^3
• Polarizability: 40.437912 Å^3
• Polar Surface Area: 48.99 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 3.41
• LOG S: -5.53
• Polar Surface Area: 48.99 Å^2