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

• ChemBase ID: 716097
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1nccn1CCCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCCn1nncc1
• InChI: InChI=1S/C20H18N6O/c27-20(22-8-3-12-26-13-11-23-25-26)17-14-19(15-6-9-21-10-7-15)24-18-5-2-1-4-16(17)18/h1-2,4-7,9-11,13-14H,3,8,12H2,(H,22,27)
• InChIKey: PYDBQEKJSHZIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9107078
• LogD (pH = 7.4): 1.9290448
• Log P: 1.9292849
• Molar Refractivity: 112.7765 cm^3
• Polarizability: 40.90332 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.93
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6