1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-4-(thian-4-yl)piperazine

• ChemBase ID: 864668
• Molecular Formular: C15H20N6OS
• Molecular Mass: 332.4239
• Monoisotopic Mass: 332.14193029
• SMILES: c12n(nnn1)ccc(C(=O)N1CCN(CC1)C1CCSCC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H20N6OS/c22-15(12-1-4-21-14(11-12)16-17-18-21)20-7-5-19(6-8-20)13-2-9-23-10-3-13/h1,4,11,13H,2-3,5-10H2
• InChIKey: UNRDOIDSNAUHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-4-(thian-4-yl)piperazine
• Synonyms: 7-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2341263
• LogD (pH = 7.4): 0.42082033
• Log P: 0.80070484
• Molar Refractivity: 103.5258 cm^3
• Polarizability: 34.1068 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.46
• LOG S: -2.54
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 2