N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 859596
• Molecular Formular: C13H15N7O
• Molecular Mass: 285.3045
• Monoisotopic Mass: 285.13380814
• SMILES: c1(nc2c([nH]1)cc(cc2)C)CN(C(=O)Cn1nnnc1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)CN(C(=O)Cn1cnnn1)C
• InChI: InChI=1S/C13H15N7O/c1-9-3-4-10-11(5-9)16-12(15-10)6-19(2)13(21)7-20-8-14-17-18-20/h3-5,8H,6-7H2,1-2H3,(H,15,16)
• InChIKey: NUHRAVZYTNVDKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(6-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-[(5-methyl-3H-1,3-benzodiazol-2-yl)methyl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.118236504
• LogD (pH = 7.4): 0.0654171
• Log P: 0.06842367
• Molar Refractivity: 89.1261 cm^3
• Polarizability: 29.649496 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: 6
• H Donor: 1
• Log P: 0.88
• LOG S: -2.31
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4