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

• ChemBase ID: 341231
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCC1(O)CCNCCC1
• InChI: InChI=1S/C13H18N6O2/c20-12(10-2-3-11-16-17-18-19(11)8-10)15-9-13(21)4-1-6-14-7-5-13/h2-3,8,14,21H,1,4-7,9H2,(H,15,20)
• InChIKey: PEQUEVAICNGUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487302
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.9349074
• LogD (pH = 7.4): -3.0859385
• Log P: -0.7279635
• Molar Refractivity: 89.1088 cm^3
• Polarizability: 28.749878 Å^3
• Polar Surface Area: 104.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.4
• LOG S: -1.43
• Polar Surface Area: 104.44 Å^2
• Rotatable Bonds: 3