2-[5-(2-methyloxan-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 715564
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1(c(nc(n1)c1ccccc1)C1(OCCCC1)C)c1ncccc1
• Canonical SMILES: CC1(CCCCO1)c1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-19(12-6-8-14-24-19)18-21-17(15-9-3-2-4-10-15)22-23(18)16-11-5-7-13-20-16/h2-5,7,9-11,13H,6,8,12,14H2,1H3
• InChIKey: FSYRALZWZOSRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methyloxan-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-[5-(2-methyloxan-2-yl)-3-phenyl-1,2,4-triazol-1-yl]pyridine
• Synonyms: 2-[5-(2-methyltetrahydro-2H-pyran-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2900543
• LogD (pH = 7.4): 4.290079
• Log P: 4.2900796
• Molar Refractivity: 104.6562 cm^3
• Polarizability: 36.246475 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.35
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3