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

• ChemBase ID: 725944
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N3CCC(C#N)CC3)c1)ccc(c2)C
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cc(nc2c1ccc(c2)C)c1cnn(c1)C(C)C
• InChI: InChI=1S/C23H25N5O/c1-15(2)28-14-18(13-25-28)21-11-20(19-5-4-16(3)10-22(19)26-21)23(29)27-8-6-17(12-24)7-9-27/h4-5,10-11,13-15,17H,6-9H2,1-3H3
• InChIKey: PZPPXVNJQAWZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carbonyl}piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[2-(1-isopropylpyrazol-4-yl)-7-methylquinoline-4-carbonyl]piperidine-4-carbonitrile
• Synonyms: 1-{[2-(1-isopropyl-1H-pyrazol-4-yl)-7-methylquinolin-4-yl]carbonyl}piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3075762
• LogD (pH = 7.4): 3.307691
• Log P: 3.3076925
• Molar Refractivity: 124.0885 cm^3
• Polarizability: 44.94195 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: 2.1
• LOG S: -4.08
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 3