1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 500517
• Molecular Formular: C12H17N7O
• Molecular Mass: 275.30968
• Monoisotopic Mass: 275.1494582
• SMILES: n1nn(cn1)CCC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCn1cnnn1
• InChI: InChI=1S/C12H17N7O/c20-12(4-7-19-9-14-16-17-19)18-6-1-2-10(8-18)11-3-5-13-15-11/h3,5,9-10H,1-2,4,6-8H2,(H,13,15)
• InChIKey: ZSGOQJZWOWFKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 3-(1H-pyrazol-5-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 27.08692 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.5488825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8330651
• LogD (pH = 7.4): -0.83290774
• Log P: -0.8329054
• Molar Refractivity: 86.2629 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: -2.42