6-chloro-4-[4-(propan-2-yl)piperazine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 538083
• Molecular Formular: C20H22ClN5O
• Molecular Mass: 383.87458
• Monoisotopic Mass: 383.15128803
• SMILES: c1(C(=O)N2CCN(CC2)C(C)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H22ClN5O/c1-13(2)25-5-7-26(8-6-25)20(27)17-10-19(14-11-22-23-12-14)24-18-4-3-15(21)9-16(17)18/h3-4,9-13H,5-8H2,1-2H3,(H,22,23)
• InChIKey: UAXDHLKKKABYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-[4-(propan-2-yl)piperazine-1-carbonyl]-2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 6-chloro-4-(4-isopropylpiperazine-1-carbonyl)-2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 6-chloro-4-[(4-isopropylpiperazin-1-yl)carbonyl]-2-(1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.20771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0302078
• LogD (pH = 7.4): 2.6543117
• Log P: 2.9906998
• Molar Refractivity: 107.325 cm^3
• Polarizability: 43.102955 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.03
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3