1-(cyclohexylmethyl)-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 768923
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C21H28N6O/c1-14-9-17-18(10-15(14)2)23-20(22-17)13-26(3)21(28)19-12-27(25-24-19)11-16-7-5-4-6-8-16/h9-10,12,16H,4-8,11,13H2,1-3H3,(H,22,23)
• InChIKey: DGJUMOBCLGBMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 120.4957 cm^3
• Polarizability: 42.298428 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.949135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5534105
• LogD (pH = 7.4): 3.9212239
• Log P: 3.9290967

供应商提供(Chembridge)

• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -5.67