1-cycloheptyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole

• ChemBase ID: 332880
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n1n(cc(c2cn(nc2)CC=C)n1)C1CCCCCC1
• Canonical SMILES: C=CCn1ncc(c1)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C15H21N5/c1-2-9-19-11-13(10-16-19)15-12-20(18-17-15)14-7-5-3-4-6-8-14/h2,10-12,14H,1,3-9H2
• InChIKey: LGUQIYRZWMHEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-cycloheptyl-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]-1,2,3-triazole
• Synonyms: 4-(1-allyl-1H-pyrazol-4-yl)-1-cycloheptyl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4562285
• LogD (pH = 7.4): 3.4562545
• Log P: 3.4562547
• Molar Refractivity: 101.7639 cm^3
• Polarizability: 31.404858 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.72
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4