2,8-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-3-carboxamide

• ChemBase ID: 488250
• Molecular Formular: C14H14N6O
• Molecular Mass: 282.30056
• Monoisotopic Mass: 282.1229091
• SMILES: c1(c(nc2c(c1)cccc2C)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)NCc1nnn[nH]1
• InChI: InChI=1S/C14H14N6O/c1-8-4-3-5-10-6-11(9(2)16-13(8)10)14(21)15-7-12-17-19-20-18-12/h3-6H,7H2,1-2H3,(H,15,21)(H,17,18,19,20)
• InChIKey: VVLQUNHJRKEGOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-3-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinoline-3-carboxamide
• Synonyms: 2,8-dimethyl-N-(1H-tetrazol-5-ylmethyl)quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1634574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30040184
• LogD (pH = 7.4): -0.6994783
• Log P: 0.4716352
• Molar Refractivity: 79.7873 cm^3
• Polarizability: 29.805798 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: 1.08
• LOG S: -2.18
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 3