1-ethyl-N-[3-(2-methoxyphenyl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 612503
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-22-17(13-16(21-22)14(2)3)19(23)20-12-8-10-15-9-6-7-11-18(15)24-4/h6-7,9,11,13-14H,5,8,10,12H2,1-4H3,(H,20,23)
• InChIKey: TYKSFTUGJRQWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[3-(2-methoxyphenyl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-isopropyl-N-[3-(2-methoxyphenyl)propyl]pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isopropyl-N-[3-(2-methoxyphenyl)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4270835
• LogD (pH = 7.4): 3.4271543
• Log P: 3.4271553
• Molar Refractivity: 107.7873 cm^3
• Polarizability: 36.656662 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.18
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8