N-[2-(2,5-dimethylphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 730034
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CCNC(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-15-8-9-16(2)17(12-15)10-11-22-21(25)20-13-18(23-24-20)14-26-19-6-4-3-5-7-19/h3-9,12-13H,10-11,14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: GLBLWDGQHALZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(2,5-dimethylphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[2-(2,5-dimethylphenyl)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -4.25

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.114055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.264272
• LogD (pH = 7.4): 4.2562723
• Log P: 4.2643766
• Molar Refractivity: 103.7518 cm^3
• Polarizability: 38.89247 Å^3
• Polar Surface Area: 67.01 Å^2