N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,7,8-tetramethylquinoline-4-carboxamide

• ChemBase ID: 741524
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(CCc2c(C)n[nH]c2C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H26N4O/c1-12-7-8-18-19(11-13(2)22-20(18)14(12)3)21(26)25(6)10-9-17-15(4)23-24-16(17)5/h7-8,11H,9-10H2,1-6H3,(H,23,24)
• InChIKey: WNBUEPVOZKVPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,7,8-tetramethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,7,8-tetramethylquinoline-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,2,7,8-tetramethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2225628
• LogD (pH = 7.4): 3.235193
• Log P: 3.2353556
• Molar Refractivity: 106.3212 cm^3
• Polarizability: 40.534054 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.42
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4