2-[3-(2-fluoro-4-methylphenyl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase ID: 617880
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: n1n(c2c(c1c1c(cc(cc1)C)F)cccc2)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Cn1nc(c2c1cccc2)c1ccc(cc1F)C)Nc1cnn(n1)C
• InChI: InChI=1S/C19H17FN6O/c1-12-7-8-13(15(20)9-12)19-14-5-3-4-6-16(14)26(24-19)11-18(27)22-17-10-21-25(2)23-17/h3-10H,11H2,1-2H3,(H,22,23,27)
• InChIKey: FWBMGRPNOHOXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluoro-4-methylphenyl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-[3-(2-fluoro-4-methylphenyl)indazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[3-(2-fluoro-4-methylphenyl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.61
• LOG S: -4.94
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 3.3680785
• LogD (pH = 7.4): 3.3679311
• Log P: 3.3680854
• Molar Refractivity: 123.8183 cm^3
• Polarizability: 39.16242 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.827432
• H Acceptors: 4
• H Donor: 1