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

• ChemBase ID: 349378
• Molecular Formular: C14H13N7O
• Molecular Mass: 295.29932
• Monoisotopic Mass: 295.11815807
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2ncc(nc2)C)cccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C14H13N7O/c1-9-6-16-10(7-15-9)8-17-14(22)12-5-3-2-4-11(12)13-18-20-21-19-13/h2-7H,8H2,1H3,(H,17,22)(H,18,19,20,21)
• InChIKey: MNULZVNQXCKSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.134144
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3588569
• LogD (pH = 7.4): -1.7723621
• Log P: -0.16990744
• Molar Refractivity: 91.7634 cm^3
• Polarizability: 29.933914 Å^3
• Polar Surface Area: 109.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -2.48
• Polar Surface Area: 109.34 Å^2
• Rotatable Bonds: 4