1-{5,7-dimethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carbonyl}piperidine-4-carbonitrile

• ChemBase ID: 455139
• Molecular Formular: C24H27N5O
• Molecular Mass: 401.50408
• Monoisotopic Mass: 401.22156051
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N3CCC(C#N)CC3)c1)c(cc(c2)C)C
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cc(nc2c1c(C)cc(c2)C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C24H27N5O/c1-15(2)29-14-19(13-26-29)21-11-20(23-17(4)9-16(3)10-22(23)27-21)24(30)28-7-5-18(12-25)6-8-28/h9-11,13-15,18H,5-8H2,1-4H3
• InChIKey: BQSIPQSPZHPXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carbonyl}piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[2-(1-isopropylpyrazol-4-yl)-5,7-dimethylquinoline-4-carbonyl]piperidine-4-carbonitrile
• Synonyms: 1-{[2-(1-isopropyl-1H-pyrazol-4-yl)-5,7-dimethylquinolin-4-yl]carbonyl}piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8208272
• LogD (pH = 7.4): 3.8211102
• Log P: 3.8211138
• Molar Refractivity: 129.1297 cm^3
• Polarizability: 46.70704 Å^3
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -4.61
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 3