N-(2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}ethyl)acetamide

• ChemBase ID: 542747
• Molecular Formular: C16H19ClN4O4
• Molecular Mass: 366.79946
• Monoisotopic Mass: 366.10948279
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCNC(=O)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C16H19ClN4O4/c1-10(22)18-5-6-19-16(23)14-7-11(20-21-14)9-25-15-4-3-12(24-2)8-13(15)17/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: PAGFMWMSRBRJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113034
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.69253105
• LogD (pH = 7.4): 0.6845125
• Log P: 0.69263566
• Molar Refractivity: 92.9634 cm^3
• Polarizability: 35.198174 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: -0.22
• LOG S: -3.0
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 8