1-cyclohexyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 537737
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H24N6O2/c1-27-14-7-8-15-16(11-14)22-18(21-15)9-10-20-19(26)17-12-25(24-23-17)13-5-3-2-4-6-13/h7-8,11-13H,2-6,9-10H2,1H3,(H,20,26)(H,21,22)
• InChIKey: SUSSODLRZJORQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-cyclohexyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.431034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0817904
• LogD (pH = 7.4): 2.4354763
• Log P: 2.4429064
• Molar Refractivity: 111.9484 cm^3
• Polarizability: 39.455757 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.34
• LOG S: -5.5
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 5