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

• ChemBase ID: 556588
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(c2c(n[nH]c2)c2cc(OC)ccc2)n(nc(n1)C)c1cc(ncc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C19H18N6O/c1-12-9-15(7-8-20-12)25-19(22-13(2)24-25)17-11-21-23-18(17)14-5-4-6-16(10-14)26-3/h4-11H,1-3H3,(H,21,23)
• InChIKey: VSXDTFLEJKGVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.678287
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5259804
• LogD (pH = 7.4): 2.347752
• Log P: 3.0101588
• Molar Refractivity: 110.6692 cm^3
• Polarizability: 39.731396 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.15
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4