N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 851987
• Molecular Formular: C19H22N8O
• Molecular Mass: 378.43098
• Monoisotopic Mass: 378.19165736
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2c(N3CCN(CC3)C)nccc2)cccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H22N8O/c1-26-9-11-27(12-10-26)18-14(5-4-8-20-18)13-21-19(28)16-7-3-2-6-15(16)17-22-24-25-23-17/h2-8H,9-13H2,1H3,(H,21,28)(H,22,23,24,25)
• InChIKey: WFUVGVOTVOKCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.065782
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7128725
• LogD (pH = 7.4): -0.38165203
• Log P: -0.6241012
• Molar Refractivity: 120.6432 cm^3
• Polarizability: 40.18718 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.48
• LOG S: -2.37
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 5