3,6-dimethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 842897
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(nc2c(c(C(=O)NC(CCn3nccc3)C)c1C)cc(cc2)C)c1c[nH]nc1
• Canonical SMILES: CC(NC(=O)c1c(C)c(nc2c1cc(C)cc2)c1c[nH]nc1)CCn1cccn1
• InChI: InChI=1S/C22H24N6O/c1-14-5-6-19-18(11-14)20(16(3)21(27-19)17-12-23-24-13-17)22(29)26-15(2)7-10-28-9-4-8-25-28/h4-6,8-9,11-13,15H,7,10H2,1-3H3,(H,23,24)(H,26,29)
• InChIKey: DMNGTRTZBYHHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[4-(pyrazol-1-yl)butan-2-yl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: 3,6-dimethyl-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.446251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2751157
• LogD (pH = 7.4): 3.275427
• Log P: 3.275435
• Molar Refractivity: 124.765 cm^3
• Polarizability: 44.864594 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -4.74
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6