N-(4-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 677818
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCCCO
• Canonical SMILES: OCCCCNC(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C15H19N3O3/c19-9-5-4-8-16-15(20)14-10-12(17-18-14)11-21-13-6-2-1-3-7-13/h1-3,6-7,10,19H,4-5,8-9,11H2,(H,16,20)(H,17,18)
• InChIKey: UZFNIHMJAHFPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(4-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(4-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.11439
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1115156
• LogD (pH = 7.4): 1.1035217
• Log P: 1.1116198
• Molar Refractivity: 80.1041 cm^3
• Polarizability: 30.095469 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.11
• LOG S: -2.53
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8