6-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-1H-indazole

• ChemBase ID: 591665
• Molecular Formular: C17H18N8
• Molecular Mass: 334.37842
• Monoisotopic Mass: 334.16544262
• SMILES: c1(c2n(c3cc4[nH]ncc4cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C17H18N8/c1-2-14(9-15-12(1)10-20-21-15)24-8-7-19-17(24)16-11-25(23-22-16)13-3-5-18-6-4-13/h1-2,7-11,13,18H,3-6H2,(H,20,21)
• InChIKey: ZYMLEBAUWMOAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-1H-indazole
• IUPAC Traditional name: 6-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}-1H-indazole
• Synonyms: 6-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.04104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.095796
• LogD (pH = 7.4): -1.4479355
• Log P: 1.0696365
• Molar Refractivity: 126.1679 cm^3
• Polarizability: 37.874657 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -2.01
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 3