N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}morpholine-2-carboxamide

• ChemBase ID: 433951
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(n[nH]c(c1)CN(C(=O)C1OCCNC1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)C1CNCCO1
• InChI: InChI=1S/C14H18N4O2S/c1-18(14(19)12-8-15-4-5-20-12)9-10-7-11(17-16-10)13-3-2-6-21-13/h2-3,6-7,12,15H,4-5,8-9H2,1H3,(H,16,17)
• InChIKey: YLOZMULXKQNEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}morpholine-2-carboxamide
• Synonyms: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.5155078
• LogD (pH = 7.4): 0.18090968
• Log P: 0.67785215
• Molar Refractivity: 81.045 cm^3
• Polarizability: 32.34612 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.684323
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.17
• LOG S: -2.6
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2