3-ethyl-N-[3-(2-methoxyphenyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 694202
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(C(=O)NCCCc2c(OC)cccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCCCc1ccccc1OC
• InChI: InChI=1S/C16H21N3O2/c1-3-14-13(11-18-19-14)16(20)17-10-6-8-12-7-4-5-9-15(12)21-2/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: ZQZYJNDMDBSTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6724615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4835212
• LogD (pH = 7.4): 2.4834518
• Log P: 2.4836838
• Molar Refractivity: 83.3707 cm^3
• Polarizability: 31.214424 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -3.78
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7