3-(3-chlorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 733475
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: n1n(cc(c1)CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C20H20ClN3O/c1-24-14-15(13-23-24)12-22-20(25)11-19(16-6-3-2-4-7-16)17-8-5-9-18(21)10-17/h2-10,13-14,19H,11-12H2,1H3,(H,22,25)
• InChIKey: PJCHTUVNRLVQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(3-chlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropanamide
• Synonyms: 3-(3-chlorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.77918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6494164
• LogD (pH = 7.4): 3.649496
• Log P: 3.649497
• Molar Refractivity: 111.6499 cm^3
• Polarizability: 38.513412 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.95
• LOG S: -4.3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6