4-(1H-pyrazol-1-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 410493
• Molecular Formular: C13H17N7O3
• Molecular Mass: 319.31918
• Monoisotopic Mass: 319.13928744
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCn2nnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCn1cnnn1
• InChI: InChI=1S/C13H17N7O3/c21-11(2-7-19-10-14-16-17-19)18-8-3-13(4-9-18,12(22)23)20-6-1-5-15-20/h1,5-6,10H,2-4,7-9H2,(H,22,23)
• InChIKey: USVMXIJBUNZODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(pyrazol-1-yl)-1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-pyrazol-1-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4501765
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.408126
• LogD (pH = 7.4): -4.743445
• Log P: -1.5216845
• Molar Refractivity: 102.483 cm^3
• Polarizability: 29.563751 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.62
• LOG S: -2.31
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 5