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

• ChemBase ID: 721173
• Molecular Formular: C16H25N7
• Molecular Mass: 315.4166
• Monoisotopic Mass: 315.21714384
• SMILES: c1(nc(nn1C1CCCCC1)C1CCCC1)Cn1nnnc1C
• Canonical SMILES: Cc1nnnn1Cc1nc(nn1C1CCCCC1)C1CCCC1
• InChI: InChI=1S/C16H25N7/c1-12-18-20-21-22(12)11-15-17-16(13-7-5-6-8-13)19-23(15)14-9-3-2-4-10-14/h13-14H,2-11H2,1H3
• InChIKey: KBRMDNPJRSRUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.881042
• LogD (pH = 7.4): 2.8811166
• Log P: 2.8811176
• Molar Refractivity: 112.2322 cm^3
• Polarizability: 33.101643 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.43
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 4