N-(1-butyl-4-methyl-1H-pyrazol-5-yl)quinoline-4-carboxamide

• ChemBase ID: 515799
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(NC(=O)c2c3c(ncc2)cccc3)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1ccnc2c1cccc2)C
• InChI: InChI=1S/C18H20N4O/c1-3-4-11-22-17(13(2)12-20-22)21-18(23)15-9-10-19-16-8-6-5-7-14(15)16/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)
• InChIKey: IZGKNGCBKAUIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)quinoline-4-carboxamide
• Synonyms: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.79

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.314723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5771306
• LogD (pH = 7.4): 3.5772548
• Log P: 3.5772567
• Molar Refractivity: 102.5843 cm^3
• Polarizability: 35.43127 Å^3
• Polar Surface Area: 59.81 Å^2