1-[6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]piperidine-4-carbonitrile

• ChemBase ID: 479416
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(C(=O)N2CCC(C#N)CC2)c2c(nc(c3cn(nc3)CC)c1)ccc(c2)CC
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cc(nc2c1cc(CC)cc2)c1cnn(c1)CC
• InChI: InChI=1S/C23H25N5O/c1-3-16-5-6-21-19(11-16)20(23(29)27-9-7-17(13-24)8-10-27)12-22(26-21)18-14-25-28(4-2)15-18/h5-6,11-12,14-15,17H,3-4,7-10H2,1-2H3
• InChIKey: KVMWDQDWFVQWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[6-ethyl-2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]piperidine-4-carbonitrile
• Synonyms: 1-{[6-ethyl-2-(1-ethyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3356078
• LogD (pH = 7.4): 3.3356853
• Log P: 3.3356862
• Molar Refractivity: 124.2707 cm^3
• Polarizability: 44.9412 Å^3
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -4.27
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 4