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

• ChemBase ID: 467175
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc2c1cccc2
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C18H16N6O/c1-13-10-17(24(22-13)16-8-4-5-9-19-16)21-18(25)12-23-15-7-3-2-6-14(15)11-20-23/h2-11H,12H2,1H3,(H,21,25)
• InChIKey: MHRCYQCMDACMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6293545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0153086
• LogD (pH = 7.4): 2.0155284
• Log P: 2.0155337
• Molar Refractivity: 106.0141 cm^3
• Polarizability: 36.38462 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.21
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4