N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{3-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 742254
• Molecular Formular: C20H21N7O2
• Molecular Mass: 391.42644
• Monoisotopic Mass: 391.17567295
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(c2cn(nc2)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccn(n1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C20H21N7O2/c1-14-10-19(25(2)23-14)22-20(28)13-26-9-8-18(24-26)15-11-21-27(12-15)16-4-6-17(29-3)7-5-16/h4-12H,13H2,1-3H3,(H,22,28)
• InChIKey: RSZIVGDSXDDJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{3-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2,5-dimethylpyrazol-3-yl)-2-{3-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[1'-(4-methoxyphenyl)-1H,1'H-3,4'-bipyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9224184
• LogD (pH = 7.4): 1.9231253
• Log P: 1.9231353
• Molar Refractivity: 131.6606 cm^3
• Polarizability: 42.4893 Å^3
• Polar Surface Area: 91.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -4.14
• Polar Surface Area: 91.79 Å^2
• Rotatable Bonds: 6