N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,5,6-tetramethylbenzamide

• ChemBase ID: 540549
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H23N3O2/c1-10-6-11(2)13(4)16(12(10)3)17(21)18-8-14-7-15(9-22-5)20-19-14/h6-7H,8-9H2,1-5H3,(H,18,21)(H,19,20)
• InChIKey: TXGZCIJTELKUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,5,6-tetramethylbenzamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,5,6-tetramethylbenzamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,5,6-tetramethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0071158
• LogD (pH = 7.4): 3.0071363
• Log P: 3.0071547
• Molar Refractivity: 89.4203 cm^3
• Polarizability: 32.831615 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: 1.97
• LOG S: -3.08
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5