2-[3-(5-methylfuran-2-yl)-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 488901
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n1(c(nc(n1)c1oc(cc1)C)C(Cn1nccc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)C(Cn1cccn1)C)c1ccccn1
• InChI: InChI=1S/C18H18N6O/c1-13(12-23-11-5-10-20-23)18-21-17(15-8-7-14(2)25-15)22-24(18)16-6-3-4-9-19-16/h3-11,13H,12H2,1-2H3
• InChIKey: HKGQXLFLKNWRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-methylfuran-2-yl)-5-[1-(1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-[3-(5-methylfuran-2-yl)-5-[1-(pyrazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]pyridine
• Synonyms: 2-{3-(5-methyl-2-furyl)-5-[1-methyl-2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2470312
• LogD (pH = 7.4): 3.247194
• Log P: 3.2471962
• Molar Refractivity: 116.819 cm^3
• Polarizability: 35.645596 Å^3
• Polar Surface Area: 74.56 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: 2.39
• LOG S: -3.68
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5