N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase ID: 717567
• Molecular Formular: C16H17N5O4
• Molecular Mass: 343.33728
• Monoisotopic Mass: 343.12805405
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ccc2n(c1)nnn2)O
• InChI: InChI=1S/C16H17N5O4/c1-24-13-3-2-4-14(7-13)25-10-12(22)8-17-16(23)11-5-6-15-18-19-20-21(15)9-11/h2-7,9,12,22H,8,10H2,1H3,(H,17,23)
• InChIKey: SRRBBWYLUOEHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.43709
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7332922
• LogD (pH = 7.4): 0.733292
• Log P: 0.73329234
• Molar Refractivity: 101.1038 cm^3
• Polarizability: 33.39904 Å^3
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.41
• LOG S: -2.05
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 7