2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole

• ChemBase ID: 552592
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c1(n(c(nn1)C1CCN(c2nc3c(o2)cccc3)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1nc2c(o1)cccc2)Cn1cncn1
• InChI: InChI=1S/C18H20N8O/c1-24-16(10-26-12-19-11-20-26)22-23-17(24)13-6-8-25(9-7-13)18-21-14-4-2-3-5-15(14)27-18/h2-5,11-13H,6-10H2,1H3
• InChIKey: IKVRCVZDACMPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole
• Synonyms: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1877142
• LogD (pH = 7.4): 1.1886486
• Log P: 1.1886605
• Molar Refractivity: 112.9467 cm^3
• Polarizability: 37.948105 Å^3
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.08
• LOG S: -2.78
• Polar Surface Area: 90.69 Å^2
• Rotatable Bonds: 4