N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 790839
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)c1ccc(Cn2nnnc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H17N7O/c1-24(11-17-20-15-4-2-3-5-16(15)21-17)18(26)14-8-6-13(7-9-14)10-25-12-19-22-23-25/h2-9,12H,10-11H2,1H3,(H,20,21)
• InChIKey: ZODBDMYWGOPRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3346418
• LogD (pH = 7.4): 1.4572092
• Log P: 1.459075
• Molar Refractivity: 109.8691 cm^3
• Polarizability: 37.166275 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.13
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5