3-acetyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 524466
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(Cc1ccc(cc1)OC)CCC1=CCCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1[nH]nc(c1)C(=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-16(26)20-14-21(24-23-20)22(27)25(13-12-17-6-4-3-5-7-17)15-18-8-10-19(28-2)11-9-18/h6,8-11,14H,3-5,7,12-13,15H2,1-2H3,(H,23,24)
• InChIKey: MOWYXAVDIGBXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8327074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0790768
• LogD (pH = 7.4): 2.9484694
• Log P: 3.0810418
• Molar Refractivity: 110.8743 cm^3
• Polarizability: 41.43752 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -4.11
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 8