N-methyl-2-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 493811
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)C(c1ccccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)C)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H21N3O/c1-16(18-7-4-3-5-8-18)20(24)22(2)15-17-9-11-19(12-10-17)23-14-6-13-21-23/h3-14,16H,15H2,1-2H3
• InChIKey: XSYUTPZZYJPZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: N-methyl-2-phenyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• Synonyms: N-methyl-2-phenyl-N-[4-(1H-pyrazol-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Log P: 3.6046815
• Molar Refractivity: 96.53 cm^3
• Polarizability: 37.444187 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6046243
• LogD (pH = 7.4): 3.6046808

供应商提供(Chembridge)

• Log P: 3.02
• LOG S: -4.11
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0