N-[2-(azepan-1-yl)-2-phenylethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 368573
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C20H24N6O/c27-20(17-10-13-26-19(14-17)22-23-24-26)21-15-18(16-8-4-3-5-9-16)25-11-6-1-2-7-12-25/h3-5,8-10,13-14,18H,1-2,6-7,11-12,15H2,(H,21,27)
• InChIKey: ZJAHJBKAVGJPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.438045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.030969797
• LogD (pH = 7.4): 1.7650996
• Log P: 2.9750686
• Molar Refractivity: 117.1708 cm^3
• Polarizability: 39.490005 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -3.33
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 5