N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 647206
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H26N6O2/c1-14(27)25-9-11-26(12-10-25)19-15(5-4-8-21-19)13-22-20(28)18-16-6-2-3-7-17(16)23-24-18/h4-5,8H,2-3,6-7,9-13H2,1H3,(H,22,28)(H,23,24)
• InChIKey: RVVPQXPPIVWDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.423751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20139392
• LogD (pH = 7.4): 0.858178
• Log P: 0.88123345
• Molar Refractivity: 108.1755 cm^3
• Polarizability: 39.69446 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.96
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4