3-[3-(oxan-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 694382
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1n(c(nc1C1CCOCC1)COCC1OCCC1)c1cnccc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)COCC1CCCO1)c1cccnc1
• InChI: InChI=1S/C18H24N4O3/c1-3-15(11-19-7-1)22-17(13-24-12-16-4-2-8-25-16)20-18(21-22)14-5-9-23-10-6-14/h1,3,7,11,14,16H,2,4-6,8-10,12-13H2
• InChIKey: YLKJGPQEAXWXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(oxan-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 3-[3-(oxan-4-yl)-5-[(oxolan-2-ylmethoxy)methyl]-1,2,4-triazol-1-yl]pyridine
• Synonyms: 3-[5-[(tetrahydrofuran-2-ylmethoxy)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1210854
• LogD (pH = 7.4): 1.2012196
• Log P: 1.2023684
• Molar Refractivity: 93.9608 cm^3
• Polarizability: 36.436684 Å^3
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.52
• LOG S: -2.15
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 6