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

• ChemBase ID: 608969
• Molecular Formular: C20H23N7O
• Molecular Mass: 377.44292
• Monoisotopic Mass: 377.19640839
• SMILES: n1(c2cc(C(=O)NCc3c(N4CCN(CC4)C)nccc3)ccc2)cnnc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H23N7O/c1-25-8-10-26(11-9-25)19-17(5-3-7-21-19)13-22-20(28)16-4-2-6-18(12-16)27-14-23-24-15-27/h2-7,12,14-15H,8-11,13H2,1H3,(H,22,28)
• InChIKey: ZCMSTZJPRHYHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.14975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0888953
• LogD (pH = 7.4): 0.5975423
• Log P: 0.9066967
• Molar Refractivity: 121.4456 cm^3
• Polarizability: 41.043945 Å^3
• Polar Surface Area: 79.18 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: 0.72
• LOG S: -2.57
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5