N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 735484
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: C(=O)(N(CCc1cc(c(cc1)OC)OC)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1cc(CCN(C(=O)c2ccc(cc2)c2n[nH]cc2)C)ccc1OC
• InChI: InChI=1S/C21H23N3O3/c1-24(13-11-15-4-9-19(26-2)20(14-15)27-3)21(25)17-7-5-16(6-8-17)18-10-12-22-23-18/h4-10,12,14H,11,13H2,1-3H3,(H,22,23)
• InChIKey: NFMQICNMBYCBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3061411
• LogD (pH = 7.4): 3.3062878
• Log P: 3.3062897
• Molar Refractivity: 105.6754 cm^3
• Polarizability: 41.07316 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -3.79
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 7