N-(2-hydroxyethyl)-5-(2-methoxyphenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 830527
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1ccccc1OC)C
• InChI: InChI=1S/C15H19N3O4/c1-18(7-8-19)15(20)12-9-11(16-17-12)10-22-14-6-4-3-5-13(14)21-2/h3-6,9,19H,7-8,10H2,1-2H3,(H,16,17)
• InChIKey: URDDVMKCUWOEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.086014
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.60029
• LogD (pH = 7.4): 0.59943014
• Log P: 0.6003023
• Molar Refractivity: 81.954 cm^3
• Polarizability: 30.804264 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: -1.97
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 7