N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 706504
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCC1(CCOCC1)N(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-12(2)13-10-14(20(5)18-13)15(21)17-11-16(19(3)4)6-8-22-9-7-16/h10,12H,6-9,11H2,1-5H3,(H,17,21)
• InChIKey: PODJHKHRTMUJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5767872
• LogD (pH = 7.4): -1.0358304
• Log P: 0.67391497
• Molar Refractivity: 98.9911 cm^3
• Polarizability: 33.414806 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: 0.24
• LOG S: -2.96
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5