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

• ChemBase ID: 372972
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1(c(nc(n1)CC(C)C)c1nccnc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cnccn1)CC(C)C
• InChI: InChI=1S/C17H19N5O/c1-12(2)10-16-20-17(13-11-18-8-9-19-13)22(21-16)14-6-4-5-7-15(14)23-3/h4-9,11-12H,10H2,1-3H3
• InChIKey: IXEBADOYNLUMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9887085
• LogD (pH = 7.4): 2.9887094
• Log P: 2.9887094
• Molar Refractivity: 98.8737 cm^3
• Polarizability: 34.82814 Å^3
• Polar Surface Area: 65.72 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: 3.39
• LOG S: -4.35
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 5