3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxy-N-methylbenzamide

• ChemBase ID: 316678
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(c([nH]nc1C)C)CCc1cc(C(=O)NC)ccc1OC
• Canonical SMILES: COc1ccc(cc1CCc1c(C)n[nH]c1C)C(=O)NC
• InChI: InChI=1S/C16H21N3O2/c1-10-14(11(2)19-18-10)7-5-12-9-13(16(20)17-3)6-8-15(12)21-4/h6,8-9H,5,7H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: LFHHHZRPVWSGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxy-N-methylbenzamide
• IUPAC Traditional name: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxy-N-methylbenzamide
• Synonyms: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.034678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.057636
• LogD (pH = 7.4): 2.061322
• Log P: 2.0613692
• Molar Refractivity: 84.2631 cm^3
• Polarizability: 30.976236 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.53
• LOG S: -3.46
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5