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

• ChemBase ID: 460268
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(nc(c(c1C)CC(=O)NC(Cc1[nH]nc(c1)C)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C20H25N5O/c1-13(10-17-11-14(2)22-23-17)21-20(26)12-19-15(3)24-25(16(19)4)18-8-6-5-7-9-18/h5-9,11,13H,10,12H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: PQDOZUPIPDCARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9988137
• LogD (pH = 7.4): 2.0010126
• Log P: 2.0010407
• Molar Refractivity: 104.2406 cm^3
• Polarizability: 39.506653 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.85
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6