{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 420938
• Molecular Formular: C21H27ClN6O
• Molecular Mass: 414.93168
• Monoisotopic Mass: 414.19348719
• SMILES: c1(nc2n(c1CNCCn1nccc1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCn1cccn1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H27ClN6O/c22-17-7-8-19-25-20(21(29)26-11-4-2-1-3-5-12-26)18(28(19)16-17)15-23-10-14-27-13-6-9-24-27/h6-9,13,16,23H,1-5,10-12,14-15H2
• InChIKey: WEQRBEDFYMDPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0711043
• LogD (pH = 7.4): 1.8040451
• Log P: 2.4948711
• Molar Refractivity: 126.7029 cm^3
• Polarizability: 43.55201 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -4.45
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 6