N-{[4-(hydroxymethyl)phenyl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 637144
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1ccc(cc1)CO
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc(cc1)CO
• InChI: InChI=1S/C19H19N3O3/c1-25-16-4-2-3-15(9-16)18-17(11-21-22-18)19(24)20-10-13-5-7-14(12-23)8-6-13/h2-9,11,23H,10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: WNMFUWICRUWYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(hydroxymethyl)phenyl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(hydroxymethyl)phenyl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[4-(hydroxymethyl)benzyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.734123
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1842248
• LogD (pH = 7.4): 2.182281
• Log P: 2.184274
• Molar Refractivity: 96.3764 cm^3
• Polarizability: 37.329956 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.36
• LOG S: -3.67
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6