2-[3-(2-methoxyethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrazine

• ChemBase ID: 639724
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(n(nc(n1)CCOC)CCc1ccccc1)c1nccnc1
• Canonical SMILES: COCCc1nn(c(n1)c1cnccn1)CCc1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-23-12-8-16-20-17(15-13-18-9-10-19-15)22(21-16)11-7-14-5-3-2-4-6-14/h2-6,9-10,13H,7-8,11-12H2,1H3
• InChIKey: HWOGMJLWKMRJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1174276
• LogD (pH = 7.4): 2.1174288
• Log P: 2.1174288
• Molar Refractivity: 109.6961 cm^3
• Polarizability: 34.0015 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.48
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 7