N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-benzyl-5-acetamido-2-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 392683
• Molecular Formular: C27H27N7O2
• Molecular Mass: 481.54898
• Monoisotopic Mass: 481.22262314
• SMILES: n1(c2c(C(=O)NCCCn3nnc4c3cccc4)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCCn1nnc2c1cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C27H27N7O2/c1-18-29-24-16-21(30-19(2)35)15-22(26(24)33(18)17-20-9-4-3-5-10-20)27(36)28-13-8-14-34-25-12-7-6-11-23(25)31-32-34/h3-7,9-12,15-16H,8,13-14,17H2,1-2H3,(H,28,36)(H,30,35)
• InChIKey: HHRCGMQDNPTHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7324579
• LogD (pH = 7.4): 2.9523735
• Log P: 2.9561377
• Molar Refractivity: 149.9271 cm^3
• Polarizability: 54.048656 Å^3
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.02
• LOG S: -6.25
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 8