2-{2-[1-cyclohexyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

• ChemBase ID: 437361
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c(nc(n1C1CCCCC1)CCc1nccnc1)c1occc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1CCc1cnccn1)c1ccco1
• InChI: InChI=1S/C18H21N5O/c1-2-5-15(6-3-1)23-17(9-8-14-13-19-10-11-20-14)21-18(22-23)16-7-4-12-24-16/h4,7,10-13,15H,1-3,5-6,8-9H2
• InChIKey: OWDRZZKHMZSZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-cyclohexyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine
• IUPAC Traditional name: 2-{2-[2-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethyl}pyrazine
• Synonyms: 2-{2-[1-cyclohexyl-3-(2-furyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6770341
• LogD (pH = 7.4): 2.67707
• Log P: 2.6770704
• Molar Refractivity: 111.9777 cm^3
• Polarizability: 34.979572 Å^3
• Polar Surface Area: 69.63 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: 2.38
• LOG S: -3.59
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 5