N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-hydroxy-4-methoxybenzamide

• ChemBase ID: 621791
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n1(ncc(c1)CNC(=O)c1cc(c(cc1)OC)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-25-18-8-7-16(9-17(18)23)19(24)20-10-15-11-21-22(13-15)12-14-5-3-2-4-6-14/h2-9,11,13,23H,10,12H2,1H3,(H,20,24)
• InChIKey: FUSVHWZAHIUIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-hydroxy-4-methoxybenzamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-3-hydroxy-4-methoxybenzamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-hydroxy-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.273099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4629912
• LogD (pH = 7.4): 2.4573953
• Log P: 2.463132
• Molar Refractivity: 106.6058 cm^3
• Polarizability: 35.880924 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.46
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6