3-cyclopropyl-1-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 641926
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: n1c(n(nc1C1CC1)CC)C1Cc2c(CC1)cccc2
• Canonical SMILES: CCn1nc(nc1C1CCc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C17H21N3/c1-2-20-17(18-16(19-20)13-8-9-13)15-10-7-12-5-3-4-6-14(12)11-15/h3-6,13,15H,2,7-11H2,1H3
• InChIKey: CLJMFCLSAYLGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-1-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole
• Synonyms: 3-cyclopropyl-1-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.250185
• LogD (pH = 7.4): 4.250527
• Log P: 4.250531
• Molar Refractivity: 92.4848 cm^3
• Polarizability: 30.572393 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -3.69
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3