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

• ChemBase ID: 486262
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(C(=O)NC(CCn2nccc2)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CC(NC(=O)c1cc2cc(C)ccc2nc1C)CCn1cccn1
• InChI: InChI=1S/C19H22N4O/c1-13-5-6-18-16(11-13)12-17(15(3)22-18)19(24)21-14(2)7-10-23-9-4-8-20-23/h4-6,8-9,11-12,14H,7,10H2,1-3H3,(H,21,24)
• InChIKey: PDASLLXPIAQKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.540302
• LogD (pH = 7.4): 2.5559213
• Log P: 2.556124
• Molar Refractivity: 105.8637 cm^3
• Polarizability: 37.0858 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.18
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5