2-[5-(2-chlorophenyl)-1H-indazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 430125
• Molecular Formular: C20H18ClN5O
• Molecular Mass: 379.84282
• Monoisotopic Mass: 379.1199879
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc2c1ccc(c2)c1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ncc2c1ccc(c2)c1ccccc1Cl
• InChI: InChI=1S/C20H18ClN5O/c1-13-9-19(25(2)24-13)23-20(27)12-26-18-8-7-14(10-15(18)11-22-26)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3,(H,23,27)
• InChIKey: ALIABEHCHADWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-chlorophenyl)-1H-indazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[5-(2-chlorophenyl)indazol-1-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
• Synonyms: 2-[5-(2-chlorophenyl)-1H-indazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.066599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2313774
• LogD (pH = 7.4): 3.2320507
• Log P: 3.2320602
• Molar Refractivity: 128.3402 cm^3
• Polarizability: 42.267067 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -5.17
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 4