2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 731049
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1(nc(c(c1C)CC(=O)NCc1n(cnn1)CCC)C)c1ccccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-4-10-24-13-21-22-18(24)12-20-19(26)11-17-14(2)23-25(15(17)3)16-8-6-5-7-9-16/h5-9,13H,4,10-12H2,1-3H3,(H,20,26)
• InChIKey: TXIILEPSWPMNHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.329601
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2651815
• LogD (pH = 7.4): 1.2661885
• Log P: 1.2662019
• Molar Refractivity: 103.4673 cm^3
• Polarizability: 38.630047 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.33
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7