3-(4-phenyl-1H-pyrazol-5-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine

• ChemBase ID: 510904
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(c3c(cn[nH]3)c3ccccc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H19N7O/c28-20(16-8-9-18-22-24-25-27(18)13-16)26-10-4-7-15(12-26)19-17(11-21-23-19)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13,15H,4,7,10,12H2,(H,21,23)
• InChIKey: KQKXDMHLUMGMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1H-pyrazol-5-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• IUPAC Traditional name: 3-(4-phenyl-2H-pyrazol-3-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• Synonyms: 6-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2070615
• LogD (pH = 7.4): 2.2071269
• Log P: 2.2071276
• Molar Refractivity: 118.4875 cm^3
• Polarizability: 40.191372 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.9
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3