3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase ID: 537867
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(CCc1[nH]nc(c1C)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H26N4O2/c1-14-7-5-8-15(2)21(14)28-22-18(9-6-12-23-22)13-24-20(27)11-10-19-16(3)17(4)25-26-19/h5-9,12H,10-11,13H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: DAHTWYOAXBOPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-2H-pyrazol-3-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}propanamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.130646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.812405
• LogD (pH = 7.4): 3.8137367
• Log P: 3.8137536
• Molar Refractivity: 111.1295 cm^3
• Polarizability: 41.787987 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: 2.95
• LOG S: -5.44
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7