5-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 506774
• Molecular Formular: C15H15N5S
• Molecular Mass: 297.3781
• Monoisotopic Mass: 297.10481651
• SMILES: n1nc([nH]n1)c1c(CN2Cc3c(scc3)CC2)cccc1
• Canonical SMILES: c1ccc(c(c1)CN1CCc2c(C1)ccs2)c1nnn[nH]1
• InChI: InChI=1S/C15H15N5S/c1-2-4-13(15-16-18-19-17-15)11(3-1)9-20-7-5-14-12(10-20)6-8-21-14/h1-4,6,8H,5,7,9-10H2,(H,16,17,18,19)
• InChIKey: ZJBRBNRDMOXYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-[2-(1H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.8448045
• LogD (pH = 7.4): 0.93721414
• Log P: 0.8609418
• Molar Refractivity: 96.8854 cm^3
• Polarizability: 31.982674 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.1916428
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.23
• LOG S: -2.26
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4