2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 763974
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-14-11-15(2)24(23-14)13-19(25)22-12-16-7-6-10-21-20(16)27-18-9-5-4-8-17(18)26-3/h4-11H,12-13H2,1-3H3,(H,22,25)
• InChIKey: JLTKMRXQOCPNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}acetamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.492854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0680537
• LogD (pH = 7.4): 2.0705957
• Log P: 2.0706282
• Molar Refractivity: 112.9793 cm^3
• Polarizability: 38.94166 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.95
• LOG S: -4.92
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6