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

• ChemBase ID: 590465
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(c3c[nH]nc3)ccc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C21H24N6O/c1-26-8-10-27(11-9-26)20-18(6-3-7-22-20)13-23-21(28)17-5-2-4-16(12-17)19-14-24-25-15-19/h2-7,12,14-15H,8-11,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: HCVLFKRIZSYZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.059854146
• LogD (pH = 7.4): 1.7462394
• Log P: 2.0553932
• Molar Refractivity: 112.1046 cm^3
• Polarizability: 42.602684 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.37
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 5