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

• ChemBase ID: 369150
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1n[nH]c(c1)COc1ccccc1OC)O
• InChI: InChI=1S/C16H21N3O4/c1-3-12(20)9-17-16(21)13-8-11(18-19-13)10-23-15-7-5-4-6-14(15)22-2/h4-8,12,20H,3,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: BIYODYWWBQASOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1116705
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3156188
• LogD (pH = 7.4): 1.3075751
• Log P: 1.3157237
• Molar Refractivity: 86.0001 cm^3
• Polarizability: 32.636295 Å^3
• Polar Surface Area: 96.47 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: 0.21
• LOG S: -3.02
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 8