N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 475924
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-7-6-10-21-18(14)11-15(2)22-20(25)19-12-16(23-24-19)13-26-17-8-4-3-5-9-17/h3-10,12,15H,11,13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: VZEIOZLTTJMGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.109989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8503191
• LogD (pH = 7.4): 2.9696198
• Log P: 2.9796813
• Molar Refractivity: 100.3947 cm^3
• Polarizability: 38.071255 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -1.59
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7