2-[3-(5-chloro-2-methoxyphenyl)-1H-indazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 370831
• Molecular Formular: C20H18ClN5O2
• Molecular Mass: 395.84222
• Monoisotopic Mass: 395.11490252
• SMILES: n1n(c2c(c1c1c(ccc(c1)Cl)OC)cccc2)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: COc1ccc(cc1c1nn(c2c1cccc2)CC(=O)Nc1ccnn1C)Cl
• InChI: InChI=1S/C20H18ClN5O2/c1-25-18(9-10-22-25)23-19(27)12-26-16-6-4-3-5-14(16)20(24-26)15-11-13(21)7-8-17(15)28-2/h3-11H,12H2,1-2H3,(H,23,27)
• InChIKey: LHDCXEGMSSGJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-chloro-2-methoxyphenyl)-1H-indazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[3-(5-chloro-2-methoxyphenyl)indazol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
• Synonyms: 2-[3-(5-chloro-2-methoxyphenyl)-1H-indazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -5.05
• Polar Surface Area: 73.97 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.076676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3287811
• LogD (pH = 7.4): 3.3288672
• Log P: 3.328869
• Molar Refractivity: 129.8399 cm^3
• Polarizability: 43.012264 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5