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

• ChemBase ID: 589433
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nn(CC(=O)Nc2n(ncc2)C)cc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-14-20(15(2)27(23-14)16-7-5-4-6-8-16)17-10-12-26(24-17)13-19(28)22-18-9-11-21-25(18)3/h4-12H,13H2,1-3H3,(H,22,28)
• InChIKey: WZIBKOKMAUPYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2798443
• LogD (pH = 7.4): 2.2803605
• Log P: 2.2803679
• Molar Refractivity: 130.3471 cm^3
• Polarizability: 41.741306 Å^3
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.61
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 5