2-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 866115
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: n1(c(nc(n1)CC(C)C)c1nc(n2cnnc2)ccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cccc(n1)n1cnnc1)CC(C)C
• InChI: InChI=1S/C20H21N7O/c1-14(2)11-18-24-20(27(25-18)16-8-4-5-9-17(16)28-3)15-7-6-10-19(23-15)26-12-21-22-13-26/h4-10,12-14H,11H2,1-3H3
• InChIKey: AUZHTAHENDISNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 2-[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4385805
• LogD (pH = 7.4): 3.4386804
• Log P: 3.4386818
• Molar Refractivity: 129.5087 cm^3
• Polarizability: 41.248173 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.89
• LOG S: -4.41
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6