N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 614887
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCCC1OCCN(C1)C)C
• InChI: InChI=1S/C15H26N4O2/c1-11(2)8-12-9-14(18-17-12)15(20)16-5-4-13-10-19(3)6-7-21-13/h9,11,13H,4-8,10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: MWLVXCBYJYZMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methylmorpholin-2-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methylmorpholin-2-yl)ethyl]-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.783698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9389222
• LogD (pH = 7.4): 0.54414886
• Log P: 0.75511193
• Molar Refractivity: 83.5952 cm^3
• Polarizability: 31.657068 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.17
• LOG S: -2.8
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6