1-benzyl-5-acetamido-2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 334297
• Molecular Formular: C27H25N7O2
• Molecular Mass: 479.5331
• Monoisotopic Mass: 479.20697308
• SMILES: n1(c2c(C(=O)NCc3c(n4ncnc4)cccc3)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1ccccc1n1ncnc1)Cc1ccccc1)C
• InChI: InChI=1S/C27H25N7O2/c1-18-31-24-13-22(32-19(2)35)12-23(26(24)33(18)15-20-8-4-3-5-9-20)27(36)29-14-21-10-6-7-11-25(21)34-17-28-16-30-34/h3-13,16-17H,14-15H2,1-2H3,(H,29,36)(H,32,35)
• InChIKey: UIMSXLBWPJEZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-acetamido-2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-6-acetamido-2-methyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-1-benzyl-2-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.55103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5442905
• LogD (pH = 7.4): 2.7627852
• Log P: 2.7665167
• Molar Refractivity: 139.905 cm^3
• Polarizability: 53.10921 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 4.06
• LOG S: -6.01