N-[(2,3-dimethylphenyl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 605034
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCc1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCc1cccc(c1C)C
• InChI: InChI=1S/C15H15N5O/c1-10-4-3-5-12(11(10)2)8-16-15(21)13-6-7-14-17-18-19-20(14)9-13/h3-7,9H,8H2,1-2H3,(H,16,21)
• InChIKey: XRGLTPPDXFITRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethylphenyl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethylphenyl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• Synonyms: N-(2,3-dimethylbenzyl)tetrazolo[1,5-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.574162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6285648
• LogD (pH = 7.4): 2.6285646
• Log P: 2.6285648
• Molar Refractivity: 92.8209 cm^3
• Polarizability: 29.337736 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -2.93
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3