8-chloro-2-({[(1-ethyl-1H-indazol-3-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 596024
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: n1n(c2c(c1CNCc1nc3c(c(c1)O)cccc3Cl)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H19ClN4O/c1-2-25-18-9-4-3-6-14(18)17(24-25)12-22-11-13-10-19(26)15-7-5-8-16(21)20(15)23-13/h3-10,22H,2,11-12H2,1H3,(H,23,26)
• InChIKey: AIGYORGHGLBYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({[(1-ethyl-1H-indazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-chloro-2-({[(1-ethylindazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-chloro-2-({[(1-ethyl-1H-indazol-3-yl)methyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.907657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4761071
• LogD (pH = 7.4): 3.5994768
• Log P: 3.6806915
• Molar Refractivity: 113.5609 cm^3
• Polarizability: 42.18053 Å^3
• Polar Surface Area: 62.97 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: 4.24
• LOG S: -5.6
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5