2,3,6-trimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-4-carboxamide

• ChemBase ID: 677767
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: n1nc([nH]n1)CNC(=O)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCc1nnn[nH]1)c(c(n2)C)C
• InChI: InChI=1S/C15H16N6O/c1-8-4-5-12-11(6-8)14(9(2)10(3)17-12)15(22)16-7-13-18-20-21-19-13/h4-6H,7H2,1-3H3,(H,16,22)(H,18,19,20,21)
• InChIKey: RKDNQAAOJLLTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-4-carboxamide
• IUPAC Traditional name: 2,3,6-trimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-4-carboxamide
• Synonyms: 2,3,6-trimethyl-N-(1H-tetrazol-5-ylmethyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1671133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21283114
• LogD (pH = 7.4): -0.18605903
• Log P: 0.973429
• Molar Refractivity: 84.8285 cm^3
• Polarizability: 31.568167 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -2.51
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3