1-benzyl-N-(cyclopropylmethyl)-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 458850
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1(c2c(C(=O)NCC3CC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)NCC1CC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O2/c1-15(2)23(29)27-19-11-20(24(30)25-13-17-9-10-17)22-21(12-19)26-16(3)28(22)14-18-7-5-4-6-8-18/h4-8,11-12,15,17H,9-10,13-14H2,1-3H3,(H,25,30)(H,27,29)
• InChIKey: HQIBLIQBRVNXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(cyclopropylmethyl)-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-N-(cyclopropylmethyl)-2-methyl-6-(2-methylpropanamido)-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-benzyl-N-(cyclopropylmethyl)-5-(isobutyrylamino)-2-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.29963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4445975
• LogD (pH = 7.4): 3.663111
• Log P: 3.6668441
• Molar Refractivity: 118.9 cm^3
• Polarizability: 45.805202 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.35
• LOG S: -5.91
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6