N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 832938
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: c1(C(=O)NCc2cc(c(c(c2)OC)OC)OC)c[nH]nc1
• Canonical SMILES: COc1cc(CNC(=O)c2c[nH]nc2)cc(c1OC)OC
• InChI: InChI=1S/C14H17N3O4/c1-19-11-4-9(5-12(20-2)13(11)21-3)6-15-14(18)10-7-16-17-8-10/h4-5,7-8H,6H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: PNDZPFPDUSYHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-(3,4,5-trimethoxybenzyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.009801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.60305303
• LogD (pH = 7.4): 0.5927478
• Log P: 0.6032055
• Molar Refractivity: 77.7227 cm^3
• Polarizability: 29.025858 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -3.11
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 3