1-cyclohexyl-5-[2-(2-methoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 739192
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nc(n(n1)C1CCCCC1)CCc1c(OC)cccc1)Cn1ncnc1
• Canonical SMILES: COc1ccccc1CCc1nc(nn1C1CCCCC1)Cn1cncn1
• InChI: InChI=1S/C20H26N6O/c1-27-18-10-6-5-7-16(18)11-12-20-23-19(13-25-15-21-14-22-25)24-26(20)17-8-3-2-4-9-17/h5-7,10,14-15,17H,2-4,8-9,11-13H2,1H3
• InChIKey: HWKATNKWQNWMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-[2-(2-methoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-cyclohexyl-5-[2-(2-methoxyphenyl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-cyclohexyl-5-[2-(2-methoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3906243
• LogD (pH = 7.4): 3.390995
• Log P: 3.3909998
• Molar Refractivity: 127.5773 cm^3
• Polarizability: 39.419346 Å^3
• Polar Surface Area: 70.65 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: 2.87
• LOG S: -4.32
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 7