1-[1-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-phenylethyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 723117
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c1(n(ncn1)C1CCCCC1)C(n1nnnc1)Cc1ccccc1
• Canonical SMILES: C1CCC(CC1)n1ncnc1C(n1cnnn1)Cc1ccccc1
• InChI: InChI=1S/C17H21N7/c1-3-7-14(8-4-1)11-16(23-13-19-21-22-23)17-18-12-20-24(17)15-9-5-2-6-10-15/h1,3-4,7-8,12-13,15-16H,2,5-6,9-11H2
• InChIKey: QBAMSDVXIXRCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-phenylethyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[1-(2-cyclohexyl-1,2,4-triazol-3-yl)-2-phenylethyl]-1,2,3,4-tetrazole
• Synonyms: 1-[1-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-2-phenylethyl]-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9159412
• LogD (pH = 7.4): 2.9160514
• Log P: 2.9160528
• Molar Refractivity: 115.6788 cm^3
• Polarizability: 34.279163 Å^3
• Polar Surface Area: 74.31 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: 3.06
• LOG S: -4.17
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5