5-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 675458
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n1(c2ncc(c3cc(c4nn(cc4)CC4OCCC4)ccc3)cc2)cnnc1
• Canonical SMILES: C1COC(C1)Cn1ccc(n1)c1cccc(c1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C21H20N6O/c1-3-16(18-6-7-21(22-12-18)26-14-23-24-15-26)11-17(4-1)20-8-9-27(25-20)13-19-5-2-10-28-19/h1,3-4,6-9,11-12,14-15,19H,2,5,10,13H2
• InChIKey: GJCPDHWFWFPOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(oxolan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 5-{3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]phenyl}-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 5-{3-[1-(tetrahydro-2-furanylmethyl)-1H-pyrazol-3-yl]phenyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6757424
• LogD (pH = 7.4): 2.6794465
• Log P: 2.679494
• Molar Refractivity: 129.4377 cm^3
• Polarizability: 42.781715 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: 1.67
• LOG S: -3.34
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5