2-{5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-3-methyl-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase ID: 577813
• Molecular Formular: C18H16N6O
• Molecular Mass: 332.35924
• Monoisotopic Mass: 332.13855916
• SMILES: c1(n(nc(n1)C)c1ncccc1)c1c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1c1nc(nn1c1ccccn1)C
• InChI: InChI=1S/C18H16N6O/c1-12-21-18(24(23-12)16-8-3-4-9-19-16)15-11-20-22-17(15)13-6-5-7-14(10-13)25-2/h3-11H,1-2H3,(H,20,22)
• InChIKey: OIMWRELSGGOQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -3.62

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.532315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4357154
• LogD (pH = 7.4): 3.4358017
• Log P: 3.435806
• Molar Refractivity: 106.3912 cm^3
• Polarizability: 37.284134 Å^3
• Polar Surface Area: 81.51 Å^2