N,2,8-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 492463
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)CCC)C)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C20H24N4O/c1-5-7-15-11-16(23-22-15)12-24(4)20(25)18-10-14(3)21-19-13(2)8-6-9-17(18)19/h6,8-11H,5,7,12H2,1-4H3,(H,22,23)
• InChIKey: DNJCYFOJRPCWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,8-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: N,2,8-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]quinoline-4-carboxamide
• Synonyms: N,2,8-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3464937
• LogD (pH = 7.4): 3.3504155
• Log P: 3.3504658
• Molar Refractivity: 100.5363 cm^3
• Polarizability: 38.850063 Å^3
• Polar Surface Area: 61.88 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: 2.85
• LOG S: -4.09
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5