N-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 568673
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C17H21N3O5/c1-22-15-4-2-3-5-16(15)25-10-12-8-14(20-19-12)17(21)18-9-13-11-23-6-7-24-13/h2-5,8,13H,6-7,9-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: FTSPRORFVMZZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.11158
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8609144
• LogD (pH = 7.4): 0.85286915
• Log P: 0.8610193
• Molar Refractivity: 90.5532 cm^3
• Polarizability: 34.551723 Å^3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.97
• LOG S: -3.68
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6