2-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole

• ChemBase ID: 593003
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: n1(c2nc3c([nH]2)cccc3)c(nc(n1)C1CCOCC1)Cc1nc[nH]c1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)Cc1c[nH]cn1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19N7O/c1-2-4-15-14(3-1)21-18(22-15)25-16(9-13-10-19-11-20-13)23-17(24-25)12-5-7-26-8-6-12/h1-4,10-12H,5-9H2,(H,19,20)(H,21,22)
• InChIKey: GSKYZDCAVCPHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[5-(1H-imidazol-4-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.030755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4762866
• LogD (pH = 7.4): 2.3209848
• Log P: 2.3707306
• Molar Refractivity: 97.0981 cm^3
• Polarizability: 37.425453 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -2.93
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 4