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

• ChemBase ID: 732651
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCC(n1ncnc1)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCC(n1cncn1)C
• InChI: InChI=1S/C17H19N5O/c1-11-4-5-16-14(6-11)7-15(13(3)21-16)17(23)19-8-12(2)22-10-18-9-20-22/h4-7,9-10,12H,8H2,1-3H3,(H,19,23)
• InChIKey: DGVZKOFKWUYYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.652959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7937115
• LogD (pH = 7.4): 1.8094404
• Log P: 1.8096447
• Molar Refractivity: 100.1724 cm^3
• Polarizability: 34.346912 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: 2.31
• LOG S: -3.43
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4