{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine

• ChemBase ID: 503510
• Molecular Formular: C23H31ClN6O
• Molecular Mass: 442.98484
• Monoisotopic Mass: 442.22478732
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CNC(CCn1nccc1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: CC(CCn1cccn1)NCc1c(nc2n1cc(Cl)cc2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C23H31ClN6O/c1-18(10-15-29-14-7-11-26-29)25-16-20-22(27-21-9-8-19(24)17-30(20)21)23(31)28-12-5-3-2-4-6-13-28/h7-9,11,14,17-18,25H,2-6,10,12-13,15-16H2,1H3
• InChIKey: ZWRPIEKLALQDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine
• IUPAC Traditional name: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[4-(pyrazol-1-yl)butan-2-yl]amine
• Synonyms: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-4-(1H-pyrazol-1-yl)-2-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0126716625
• LogD (pH = 7.4): 1.5828491
• Log P: 2.971406
• Molar Refractivity: 135.9871 cm^3
• Polarizability: 47.22728 Å^3
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.32
• LOG S: -4.82
• Polar Surface Area: 67.46 Å^2
• Rotatable Bonds: 7