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

• ChemBase ID: 617446
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCCC1OCCN(C1)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-4-3-5-14(10-13)17-16(11-20-21-17)18(23)19-7-6-15-12-22(2)8-9-24-15/h3-5,10-11,15H,6-9,12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: SCRUOMYHLQZWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12418311
• LogD (pH = 7.4): 1.6081041
• Log P: 1.8181142
• Molar Refractivity: 95.1551 cm^3
• Polarizability: 37.070312 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.72
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5