6-[2-(pyridin-4-yl)-1H-imidazol-1-yl]-1H-indazole

• ChemBase ID: 859864
• Molecular Formular: C15H11N5
• Molecular Mass: 261.28134
• Monoisotopic Mass: 261.10144538
• SMILES: n1(c(ncc1)c1ccncc1)c1cc2[nH]ncc2cc1
• Canonical SMILES: n1ccc(cc1)c1nccn1c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C15H11N5/c1-2-13(9-14-12(1)10-18-19-14)20-8-7-17-15(20)11-3-5-16-6-4-11/h1-10H,(H,18,19)
• InChIKey: NHDHGTZFDWHKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(pyridin-4-yl)-1H-imidazol-1-yl]-1H-indazole
• IUPAC Traditional name: 6-[2-(pyridin-4-yl)imidazol-1-yl]-1H-indazole
• Synonyms: 6-(2-pyridin-4-yl-1H-imidazol-1-yl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4635063
• LogD (pH = 7.4): 1.8573192
• Log P: 1.86657
• Molar Refractivity: 96.9662 cm^3
• Polarizability: 31.165424 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.46
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2