4-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-4H-1,2,4-triazole

• ChemBase ID: 714915
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: C1(C(C1)(C)C)(Cn1cnnc1)c1ccccc1
• Canonical SMILES: CC1(C)CC1(Cn1cnnc1)c1ccccc1
• InChI: InChI=1S/C14H17N3/c1-13(2)8-14(13,9-17-10-15-16-11-17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: AHNBCIRMTJUDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1,2,4-triazole
• Synonyms: 4-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9971749
• LogD (pH = 7.4): 1.9974451
• Log P: 1.9974486
• Molar Refractivity: 69.5845 cm^3
• Polarizability: 26.02195 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: 2.6
• LOG S: -3.08
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3