N-(butan-2-yl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 499526
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(C(=O)N(C(CC)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCC(N(C(=O)c1cc([nH]n1)COc1ccccc1)C)C
• InChI: InChI=1S/C16H21N3O2/c1-4-12(2)19(3)16(20)15-10-13(17-18-15)11-21-14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3,(H,17,18)
• InChIKey: JCQMKSUZPUFQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-(phenoxymethyl)-N-(sec-butyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(sec-butyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.084426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7439687
• LogD (pH = 7.4): 2.7431056
• Log P: 2.743981
• Molar Refractivity: 82.8899 cm^3
• Polarizability: 31.295431 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -2.42
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6