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

• ChemBase ID: 691170
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCn1nncc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCCn1nncc1
• InChI: InChI=1S/C18H23N7O2/c1-23-16-4-3-14(17(26)19-5-2-7-25-8-6-20-22-25)13-15(16)21-18(23)24-9-11-27-12-10-24/h3-4,6,8,13H,2,5,7,9-12H2,1H3,(H,19,26)
• InChIKey: FBVHMBQHZGSLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673611
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8825828
• LogD (pH = 7.4): 1.0375334
• Log P: 1.0399547
• Molar Refractivity: 113.0315 cm^3
• Polarizability: 38.76893 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.39
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 6