2-(4-{[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclohexyl)-1H-1,3-benzodiazole

• ChemBase ID: 652676
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(Cn2nnc(c2)c2cncnc2)CC1
• Canonical SMILES: c1ncc(cn1)c1nnn(c1)CC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N7/c1-2-4-18-17(3-1)23-20(24-18)15-7-5-14(6-8-15)11-27-12-19(25-26-27)16-9-21-13-22-10-16/h1-4,9-10,12-15H,5-8,11H2,(H,23,24)
• InChIKey: LJOCMOHPCQULFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclohexyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(4-{[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]methyl}cyclohexyl)-1H-1,3-benzodiazole
• Synonyms: 2-{4-[(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)methyl]cyclohexyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.404108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.482532
• LogD (pH = 7.4): 3.0553193
• Log P: 3.0727377
• Molar Refractivity: 113.4973 cm^3
• Polarizability: 41.37084 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.41
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4