6-ethyl-2-methyl-N-[3-(1H-1,2,3-triazol-1-yl)propyl]quinoline-4-carboxamide

• ChemBase ID: 620130
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1nccn1CCCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C18H21N5O/c1-3-14-5-6-17-15(12-14)16(11-13(2)21-17)18(24)19-7-4-9-23-10-8-20-22-23/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,19,24)
• InChIKey: VZCVLLRJMQRAIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.208524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1977248
• LogD (pH = 7.4): 2.203172
• Log P: 2.2032418
• Molar Refractivity: 104.4029 cm^3
• Polarizability: 36.195858 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.55
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6