3-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}-N-phenylpropanamide

• ChemBase ID: 514675
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-27-16-9-5-6-14(12-16)19-17(13-22-24-19)20(26)21-11-10-18(25)23-15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H,21,26)(H,22,24)(H,23,25)
• InChIKey: BKSDQRARQLWLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}-N-phenylpropanamide
• IUPAC Traditional name: 3-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}-N-phenylpropanamide
• Synonyms: N-(3-anilino-3-oxopropyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7594795
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.376401
• LogD (pH = 7.4): 2.3745685
• Log P: 2.3764486
• Molar Refractivity: 104.0092 cm^3
• Polarizability: 39.75695 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.93
• LOG S: -3.5
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7