1-cyclohexyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 688897
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C20H26N6O/c1-3-15(19-21-16-10-9-13(2)11-17(16)22-19)23-20(27)18-12-26(25-24-18)14-7-5-4-6-8-14/h9-12,14-15H,3-8H2,1-2H3,(H,21,22)(H,23,27)
• InChIKey: FMVDRAPGUMKHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.404477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.726465
• LogD (pH = 7.4): 3.9640627
• Log P: 3.968273
• Molar Refractivity: 114.8449 cm^3
• Polarizability: 40.53549 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.48
• LOG S: -5.99
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4