N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 695009
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1nc(c(c1)C)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1cc(c(n1)c1ccccc1F)C
• InChI: InChI=1S/C20H24FN5O/c1-13-11-26(24-19(13)14-8-6-7-9-15(14)21)12-18(27)22-17-10-16(20(2,3)4)23-25(17)5/h6-11H,12H2,1-5H3,(H,22,27)
• InChIKey: YAXGTBNLRSKDFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-[3-(2-fluorophenyl)-4-methylpyrazol-1-yl]acetamide
• Synonyms: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2-fluorophenyl)-4-methyl-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.052544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.450289
• LogD (pH = 7.4): 4.450642
• Log P: 4.450648
• Molar Refractivity: 125.7957 cm^3
• Polarizability: 39.83496 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.96
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5