5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 658967
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCOc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-13-10-14(2)23(22-13)12-15-11-17(21-20-15)18(24)19-8-9-25-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: JEPMLAASMODUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-phenoxyethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.243578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.78146
• LogD (pH = 7.4): 1.7282189
• Log P: 1.7849119
• Molar Refractivity: 107.0354 cm^3
• Polarizability: 35.634296 Å^3
• Polar Surface Area: 84.83 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: 2.25
• LOG S: -5.87
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7