4-methyl-3-(pyridin-3-yl)-1H-indazole

• ChemBase ID: 672721
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: n1c(c2c([nH]1)cccc2C)c1cnccc1
• Canonical SMILES: Cc1cccc2c1c(n[nH]2)c1cccnc1
• InChI: InChI=1S/C13H11N3/c1-9-4-2-6-11-12(9)13(16-15-11)10-5-3-7-14-8-10/h2-8H,1H3,(H,15,16)
• InChIKey: DSOYCXBYHCJRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(pyridin-3-yl)-1H-indazole
• IUPAC Traditional name: 4-methyl-3-(pyridin-3-yl)-1H-indazole
• Synonyms: 4-methyl-3-pyridin-3-yl-1H-indazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -3.22

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.11801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6081698
• LogD (pH = 7.4): 2.6249135
• Log P: 2.6251323
• Molar Refractivity: 63.7216 cm^3
• Polarizability: 26.603998 Å^3
• Polar Surface Area: 41.57 Å^2