1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole

• ChemBase ID: 402911
• Molecular Formular: C11H17N5
• Molecular Mass: 219.28618
• Monoisotopic Mass: 219.14839557
• SMILES: n1(c(ncc1)C(C)C)C(Cn1ncnc1)C
• Canonical SMILES: CC(c1nccn1C(Cn1cncn1)C)C
• InChI: InChI=1S/C11H17N5/c1-9(2)11-13-4-5-16(11)10(3)6-15-8-12-7-14-15/h4-5,7-10H,6H2,1-3H3
• InChIKey: QUEBBLUBAROWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[2-(2-isopropylimidazol-1-yl)propyl]-1,2,4-triazole
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4406639
• LogD (pH = 7.4): 1.256867
• Log P: 1.404675
• Molar Refractivity: 74.1369 cm^3
• Polarizability: 23.478628 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: 0.33
• LOG S: -2.39
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4