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

• ChemBase ID: 575935
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: n1(nc(cc1C)C)CCC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H21FN4O2/c1-14-12-15(2)25(24-14)11-9-19(26)23-13-16-6-5-10-22-20(16)27-18-8-4-3-7-17(18)21/h3-8,10,12H,9,11,13H2,1-2H3,(H,23,26)
• InChIKey: IGKYPHQOSHXCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.323189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6049287
• LogD (pH = 7.4): 2.6079752
• Log P: 2.608014
• Molar Refractivity: 111.4319 cm^3
• Polarizability: 37.935432 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -5.58
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7