4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-propylbenzamide

• ChemBase ID: 404437
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c([nH]nc1C)C)CCc1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N3O/c1-4-11-18-17(21)15-8-5-14(6-9-15)7-10-16-12(2)19-20-13(16)3/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: VMZILCATYALZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-propylbenzamide
• IUPAC Traditional name: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-propylbenzamide
• Synonyms: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0946362
• LogD (pH = 7.4): 3.0983236
• Log P: 3.0983708
• Molar Refractivity: 87.0725 cm^3
• Polarizability: 32.136433 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.42
• LOG S: -4.2
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6