2-(1-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 391522
• Molecular Formular: C17H13N9
• Molecular Mass: 343.34542
• Monoisotopic Mass: 343.12939146
• SMILES: c1(c2nc3c([nH]2)cccc3)nnn(c1)Cc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1n[nH]c(n1)Cn1nnc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H13N9/c1-2-4-13-12(3-1)19-17(20-13)14-9-26(25-22-14)10-15-21-16(24-23-15)11-5-7-18-8-6-11/h1-9H,10H2,(H,19,20)(H,21,23,24)
• InChIKey: DXDHPHMFIJREKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazol-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-1,2,3-triazol-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.724849
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2463465
• LogD (pH = 7.4): 2.236154
• Log P: 2.2556765
• Molar Refractivity: 127.0138 cm^3
• Polarizability: 37.521343 Å^3
• Polar Surface Area: 113.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.01
• LOG S: -2.57
• Polar Surface Area: 113.85 Å^2
• Rotatable Bonds: 4