N-(2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}ethyl)acetamide

• ChemBase ID: 629815
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCCNC(=O)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C16H20N4O4/c1-11(21)17-7-8-18-16(22)13-9-12(19-20-13)10-24-15-6-4-3-5-14(15)23-2/h3-6,9H,7-8,10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: KZZJCTXNEJDRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[5-(2-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113013
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.08848639
• LogD (pH = 7.4): 0.08046742
• Log P: 0.088590994
• Molar Refractivity: 88.1586 cm^3
• Polarizability: 33.249718 Å^3
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.14
• LOG S: -1.96
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 8