5-{1-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine

• ChemBase ID: 663696
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(c(nn(c1C)CC)C)C(n1nnc(c1)c1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)C(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C17H22N6O/c1-6-22-12(3)17(11(2)20-22)13(4)23-10-15(19-21-23)14-7-8-16(24-5)18-9-14/h7-10,13H,6H2,1-5H3
• InChIKey: FNFWBESUZFCLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5271432
• LogD (pH = 7.4): 2.529043
• Log P: 2.5290673
• Molar Refractivity: 115.127 cm^3
• Polarizability: 35.96525 Å^3
• Polar Surface Area: 70.65 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: 2.1
• LOG S: -3.37
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5