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

• ChemBase ID: 453909
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H23N3O2/c1-13(2)20-12-15(11-19-20)17(21)18-10-6-8-14-7-4-5-9-16(14)22-3/h4-5,7,9,11-13H,6,8,10H2,1-3H3,(H,18,21)
• InChIKey: WKWZQCMGNZUZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.418247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5488248
• LogD (pH = 7.4): 2.5488365
• Log P: 2.548837
• Molar Refractivity: 98.5357 cm^3
• Polarizability: 33.05379 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: 2.65
• LOG S: -3.66
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7