1-methyl-3-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]-1H-indazole

• ChemBase ID: 575835
• Molecular Formular: C16H13N5
• Molecular Mass: 275.30792
• Monoisotopic Mass: 275.11709544
• SMILES: c1(nn(c2c1cccc2)C)n1nc(cc1)c1cnccc1
• Canonical SMILES: Cn1nc(c2c1cccc2)n1ccc(n1)c1cccnc1
• InChI: InChI=1S/C16H13N5/c1-20-15-7-3-2-6-13(15)16(19-20)21-10-8-14(18-21)12-5-4-9-17-11-12/h2-11H,1H3
• InChIKey: HRODJERYUQWNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.897019
• LogD (pH = 7.4): 2.9154222
• Log P: 2.915663
• Molar Refractivity: 92.5716 cm^3
• Polarizability: 32.93861 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.94
• LOG S: -3.72
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2