N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 566360
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C19H20N4O3/c1-12-9-20-17(13(2)18(12)24)10-21-19(25)16-8-14(22-23-16)11-26-15-6-4-3-5-7-15/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: DYWVFMMXRCLKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: -0.51
• LOG S: -2.64
• Polar Surface Area: 100.13 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.098153
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5327775
• LogD (pH = 7.4): 2.5275025
• Log P: 2.5359495
• Molar Refractivity: 98.2986 cm^3
• Polarizability: 36.773094 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 6