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

• ChemBase ID: 826839
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n1(c(cc(n1)C)CNC(=O)c1c(c2nnn[nH]2)cccc1)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C14H15N7O/c1-9-7-10(21(2)18-9)8-15-14(22)12-6-4-3-5-11(12)13-16-19-20-17-13/h3-7H,8H2,1-2H3,(H,15,22)(H,16,17,19,20)
• InChIKey: VSDVRMVEADHYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1375756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6572894
• LogD (pH = 7.4): -1.0706295
• Log P: 0.30228683
• Molar Refractivity: 105.3803 cm^3
• Polarizability: 30.293022 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.23
• LOG S: -2.88
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4