4-(oxolan-3-yl)-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole

• ChemBase ID: 346420
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: c1(n(cnn1)CCC)Cn1nnc(c1)C1COCC1
• Canonical SMILES: CCCn1cnnc1Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C12H18N6O/c1-2-4-17-9-13-15-12(17)7-18-6-11(14-16-18)10-3-5-19-8-10/h6,9-10H,2-5,7-8H2,1H3
• InChIKey: WCBDYTXNGYIZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxolan-3-yl)-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(oxolan-3-yl)-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3-triazole
• Synonyms: 1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10533362
• LogD (pH = 7.4): 0.105664864
• Log P: 0.10566909
• Molar Refractivity: 83.1855 cm^3
• Polarizability: 26.305155 Å^3
• Polar Surface Area: 70.65 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: -0.31
• LOG S: -2.16
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5