2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)-N-(2-methylpropyl)acetamide

• ChemBase ID: 717687
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C(CC(=O)NCC(C)C)COCC1
• Canonical SMILES: CC(CNC(=O)CC1COCCN1Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-14(2)10-22-19(26)9-18-13-27-8-7-25(18)12-16-11-23-24-20(16)15-3-5-17(21)6-4-15/h3-6,11,14,18H,7-10,12-13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: BQZWHXXRNVATSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)-N-(2-methylpropyl)acetamide
• Synonyms: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-morpholinyl)-N-isobutylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.472038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.118848
• LogD (pH = 7.4): 2.4711573
• Log P: 2.6119034
• Molar Refractivity: 103.2605 cm^3
• Polarizability: 40.684563 Å^3
• Polar Surface Area: 70.25 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: 1.51
• LOG S: -3.22
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7