3-ethyl-N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 693200
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CCOC)[nH]nc(c1)CC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)CC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3/c1-4-14-11-16(19-18-14)17(21)20(9-10-22-2)12-13-5-7-15(23-3)8-6-13/h5-8,11H,4,9-10,12H2,1-3H3,(H,18,19)
• InChIKey: QETDWZBZCSLRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-N-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-ethyl-N-(4-methoxybenzyl)-N-(2-methoxyethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 9.777739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.847006
• LogD (pH = 7.4): 1.8453826
• Log P: 1.8471557
• Molar Refractivity: 89.8324 cm^3
• Polarizability: 33.758175 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.4