2-{1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-1-ethyl-1H-1,3-benzodiazole

• ChemBase ID: 328834
• Molecular Formular: C20H24N8
• Molecular Mass: 376.45816
• Monoisotopic Mass: 376.21239281
• SMILES: c1(c2nnn(c2)Cc2n(cnn2)C2CCCCC2)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(nc2c1cccc2)c1nnn(c1)Cc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H24N8/c1-2-27-18-11-7-6-10-16(18)22-20(27)17-12-26(25-23-17)13-19-24-21-14-28(19)15-8-4-3-5-9-15/h6-7,10-12,14-15H,2-5,8-9,13H2,1H3
• InChIKey: URRKDZORQNZZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-1-ethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1,2,3-triazol-4-yl}-1-ethyl-1,3-benzodiazole
• Synonyms: 2-{1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-1-ethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0333753
• LogD (pH = 7.4): 3.0391827
• Log P: 3.0392573
• Molar Refractivity: 129.6253 cm^3
• Polarizability: 41.99455 Å^3
• Polar Surface Area: 79.24 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: 3.18
• LOG S: -4.66
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 5