1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 755277
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1nnc([nH]1)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C18H23N7O2/c1-12-20-16(23-22-12)5-6-19-17(26)13-3-4-15-14(11-13)21-18(24(15)2)25-7-9-27-10-8-25/h3-4,11H,5-10H2,1-2H3,(H,19,26)(H,20,22,23)
• InChIKey: SMAJUSWMLSEDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656292
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.051737323
• LogD (pH = 7.4): 0.20730457
• Log P: 0.21008518
• Molar Refractivity: 103.0674 cm^3
• Polarizability: 38.696762 Å^3
• Polar Surface Area: 100.96 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: -0.09
• LOG S: -3.13
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 5