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

• ChemBase ID: 683193
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CC2NCCOC2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CC1COCCN1
• InChI: InChI=1S/C17H22N4O2/c1-20(17(22)11-15-13-23-10-8-18-15)12-14-3-5-16(6-4-14)21-9-2-7-19-21/h2-7,9,15,18H,8,10-13H2,1H3
• InChIKey: TTZQYWRZOASZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4746
• LogD (pH = 7.4): 0.24196994
• Log P: 0.8140853
• Molar Refractivity: 88.812 cm^3
• Polarizability: 34.83033 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -2.65
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5