N-(1-methoxybutan-2-yl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 655421
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(COC)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(COC)CC)C
• InChI: InChI=1S/C13H23N3O2/c1-5-7-11-8-12(16(3)15-11)13(17)14-10(6-2)9-18-4/h8,10H,5-7,9H2,1-4H3,(H,14,17)
• InChIKey: ISGXORZSUXFCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxybutan-2-yl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-methoxybutan-2-yl)-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-[1-(methoxymethyl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.517285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5639279
• LogD (pH = 7.4): 1.5640187
• Log P: 1.5640199
• Molar Refractivity: 82.6197 cm^3
• Polarizability: 27.097307 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -1.92
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7