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

• ChemBase ID: 598457
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(c(c[nH]n1)CNC(=O)CC1OCCNC1)c1sccc1
• Canonical SMILES: O=C(CC1CNCCO1)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C14H18N4O2S/c19-13(6-11-9-15-3-4-20-11)16-7-10-8-17-18-14(10)12-2-1-5-21-12/h1-2,5,8,11,15H,3-4,6-7,9H2,(H,16,19)(H,17,18)
• InChIKey: ARAUKDQIMHPUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881171
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.147726
• LogD (pH = 7.4): -0.45887443
• Log P: 0.61899847
• Molar Refractivity: 80.8951 cm^3
• Polarizability: 32.346233 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.53
• LOG S: -2.29
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5