2,8-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide

• ChemBase ID: 569555
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1[nH]nc(n1)CNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C16H17N5O/c1-9-5-4-6-12-13(7-10(2)18-15(9)12)16(22)17-8-14-19-11(3)20-21-14/h4-7H,8H2,1-3H3,(H,17,22)(H,19,20,21)
• InChIKey: VUWDUVNXEIKCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9052154
• LogD (pH = 7.4): 1.9003053
• Log P: 1.9098063
• Molar Refractivity: 85.0126 cm^3
• Polarizability: 32.42649 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.48
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3