N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 387147
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: n1(nnnc1)c1ccc(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)cc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C18H17N7O/c1-12-3-8-15-16(9-12)21-17(20-15)10-24(2)18(26)13-4-6-14(7-5-13)25-11-19-22-23-25/h3-9,11H,10H2,1-2H3,(H,20,21)
• InChIKey: MBVFEGJTWYQVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.739456
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6340896
• LogD (pH = 7.4): 1.9010712
• Log P: 1.9059818
• Molar Refractivity: 99.756 cm^3
• Polarizability: 37.841667 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.47
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4