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

• ChemBase ID: 329981
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1n[nH]c(c1)COc1ccccc1)O
• InChI: InChI=1S/C15H19N3O3/c1-2-12(19)9-16-15(20)14-8-11(17-18-14)10-21-13-6-4-3-5-7-13/h3-8,12,19H,2,9-10H2,1H3,(H,16,20)(H,17,18)
• InChIKey: SYSXMEJMMRUVFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(2-hydroxybutyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111716
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.47329
• LogD (pH = 7.4): 1.4652473
• Log P: 1.4733949
• Molar Refractivity: 79.5369 cm^3
• Polarizability: 30.095467 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.39
• LOG S: -1.64
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7