2-{3-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 858865
• Molecular Formular: C18H16ClN7O
• Molecular Mass: 381.81894
• Monoisotopic Mass: 381.11048585
• SMILES: c1(c2nn(CC(=O)Nc3n(ncc3)C)cc2)cn(nc1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H16ClN7O/c1-24-17(6-8-20-24)22-18(27)12-25-9-7-16(23-25)13-10-21-26(11-13)15-4-2-14(19)3-5-15/h2-11H,12H2,1H3,(H,22,27)
• InChIKey: RDLDWHJRYBVXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-{3-[1-(4-chlorophenyl)pyrazol-4-yl]pyrazol-1-yl}-N-(2-methylpyrazol-3-yl)acetamide
• Synonyms: 2-[1'-(4-chlorophenyl)-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): 2.5533538
• LogD (pH = 7.4): 2.5534785
• Log P: 2.553481
• Molar Refractivity: 125.4107 cm^3
• Polarizability: 40.06975 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: 2.89
• LOG S: -4.45
• Polar Surface Area: 82.56 Å^2
• Rotatable Bonds: 5