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

• ChemBase ID: 468997
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1n[nH]c(c1)COc1cccc(c1)OC)O
• InChI: InChI=1S/C16H21N3O4/c1-3-12(20)9-17-16(21)15-7-11(18-19-15)10-23-14-6-4-5-13(8-14)22-2/h4-8,12,20H,3,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: AVSHGSOYFJBIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111715
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3156188
• LogD (pH = 7.4): 1.307576
• Log P: 1.3157237
• Molar Refractivity: 86.0001 cm^3
• Polarizability: 32.634827 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: 0.18
• LOG S: -2.99
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 8