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

• ChemBase ID: 709817
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H20N6O/c1-25-18-11-6-5-10-16(18)22-19(25)12-7-13-21-20(27)17-14-26(24-23-17)15-8-3-2-4-9-15/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,27)
• InChIKey: NDJQQOMJMMTPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7873995
• LogD (pH = 7.4): 2.968643
• Log P: 2.971603
• Molar Refractivity: 103.581 cm^3
• Polarizability: 40.572662 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.17
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6