2-(1H-1,3-benzodiazol-1-yl)-N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}propanamide

• ChemBase ID: 360431
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1(cnc2c1cccc2)C(C(=O)N(Cc1cc(c2nnn[nH]2)ccc1)C)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C19H19N7O/c1-13(26-12-20-16-8-3-4-9-17(16)26)19(27)25(2)11-14-6-5-7-15(10-14)18-21-23-24-22-18/h3-10,12-13H,11H2,1-2H3,(H,21,22,23,24)
• InChIKey: RIOFMPOJYCRBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2671547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82084507
• LogD (pH = 7.4): 0.5718142
• Log P: 0.9414072
• Molar Refractivity: 114.0341 cm^3
• Polarizability: 39.985146 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: 1.79
• LOG S: -3.37
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5