1,3-dimethyl-4-{6-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carbonyl}piperazin-2-one

• ChemBase ID: 484933
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: N1(C(=O)c2c3c(nc(c4cn(nc4)C(C)C)c2)ccc(c3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C23H27N5O2/c1-14(2)28-13-17(12-24-28)21-11-19(18-10-15(3)6-7-20(18)25-21)23(30)27-9-8-26(5)22(29)16(27)4/h6-7,10-14,16H,8-9H2,1-5H3
• InChIKey: MOCIZWHHXKMBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-{6-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carbonyl}piperazin-2-one
• IUPAC Traditional name: 4-[2-(1-isopropylpyrazol-4-yl)-6-methylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• Synonyms: 4-{[2-(1-isopropyl-1H-pyrazol-4-yl)-6-methylquinolin-4-yl]carbonyl}-1,3-dimethylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.664223
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6921904
• LogD (pH = 7.4): 2.692264
• Log P: 2.692265
• Molar Refractivity: 126.9524 cm^3
• Polarizability: 46.291134 Å^3
• Polar Surface Area: 71.33 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: 3.64
• LOG S: -5.26
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3