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

• ChemBase ID: 864105
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(C(N(C(=O)c2c(c(OC)ccc2)OC)C)C)c([nH]nc1C)C
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-10-15(11(2)19-18-10)12(3)20(4)17(21)13-8-7-9-14(22-5)16(13)23-6/h7-9,12H,1-6H3,(H,18,19)
• InChIKey: YGTSBVVJDZHRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7293497
• LogD (pH = 7.4): 1.7320251
• Log P: 1.7320594
• Molar Refractivity: 90.3162 cm^3
• Polarizability: 33.659836 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.5
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5