N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 758880
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: c1(C(=O)N(CC2(CO)CCOCC2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(CC1(CO)CCOCC1)C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-7-19-10-14(13(2)17-19)15(21)18(3)11-16(12-20)5-8-22-9-6-16/h10,20H,4-9,11-12H2,1-3H3
• InChIKey: FLUYPOUYBCZSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,3-dimethyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22868122
• LogD (pH = 7.4): 0.22881366
• Log P: 0.22881536
• Molar Refractivity: 97.1636 cm^3
• Polarizability: 32.52957 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -2.71
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6