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

• ChemBase ID: 430238
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: c1(n(c(nn1)C1CCN(c2nc3c(o2)cccc3)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nc2c(o1)cccc2)Cn1cccn1
• InChI: InChI=1S/C20H23N7O/c1-2-27-18(14-26-11-5-10-21-26)23-24-19(27)15-8-12-25(13-9-15)20-22-16-6-3-4-7-17(16)28-20/h3-7,10-11,15H,2,8-9,12-14H2,1H3
• InChIKey: OLCGWDLRADJXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2311296
• LogD (pH = 7.4): 2.2319772
• Log P: 2.2319882
• Molar Refractivity: 118.5212 cm^3
• Polarizability: 40.65536 Å^3
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -4.21
• Polar Surface Area: 77.8 Å^2
• Rotatable Bonds: 5