N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholine-2-carboxamide

• ChemBase ID: 730950
• Molecular Formular: C19H26FN5O2
• Molecular Mass: 375.4404432
• Monoisotopic Mass: 375.20705332
• SMILES: n1(ncc(c1)CN1CC(C(=O)NCCN(C)C)OCC1)c1c(F)cccc1
• Canonical SMILES: CN(CCNC(=O)C1OCCN(C1)Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H26FN5O2/c1-23(2)8-7-21-19(26)18-14-24(9-10-27-18)12-15-11-22-25(13-15)17-6-4-3-5-16(17)20/h3-6,11,13,18H,7-10,12,14H2,1-2H3,(H,21,26)
• InChIKey: LQONBSXXTJEEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}morpholine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.66811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5687044
• LogD (pH = 7.4): -0.11294296
• Log P: 1.0499802
• Molar Refractivity: 102.8212 cm^3
• Polarizability: 39.714115 Å^3
• Polar Surface Area: 62.63 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: 0.63
• LOG S: -2.48
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 7