4-cyclohexyl-3-({4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-4H-1,2,4-triazole

• ChemBase ID: 449125
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c1(n(cnn1)C1CCCCC1)Cn1nnc(c1)c1cc(n2nccc2)ccc1
• Canonical SMILES: C1CCC(CC1)n1cnnc1Cn1nnc(c1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N8/c1-2-7-17(8-3-1)27-15-21-24-20(27)14-26-13-19(23-25-26)16-6-4-9-18(12-16)28-11-5-10-22-28/h4-6,9-13,15,17H,1-3,7-8,14H2
• InChIKey: YCCVOZHUTKMSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-3-({4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-cyclohexyl-3-({4-[3-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)-1,2,4-triazole
• Synonyms: 1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-[3-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8804166
• LogD (pH = 7.4): 2.880784
• Log P: 2.8807888
• Molar Refractivity: 119.4658 cm^3
• Polarizability: 41.822506 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: 2.64
• LOG S: -4.18
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 5