2,7,8-trimethyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide

• ChemBase ID: 618662
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c12c(c(C(=O)NCc3ccc(n4ncnc4)cc3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCc2ccc(cc2)n2cncn2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H21N5O/c1-14-4-9-19-20(10-15(2)26-21(19)16(14)3)22(28)24-11-17-5-7-18(8-6-17)27-13-23-12-25-27/h4-10,12-13H,11H2,1-3H3,(H,24,28)
• InChIKey: DJXBFGLYWQHWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• IUPAC Traditional name: 2,7,8-trimethyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• Synonyms: 2,7,8-trimethyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.33852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4771032
• LogD (pH = 7.4): 3.4870732
• Log P: 3.4872017
• Molar Refractivity: 110.7767 cm^3
• Polarizability: 42.72151 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -4.92
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4