2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 774837
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: C(=O)(c1cc(n2nnnc2)ccc1O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Oc1ccc(cc1C(=O)N1CCCCC1CCn1cccn1)n1cnnn1
• InChI: InChI=1S/C18H21N7O2/c26-17-6-5-15(25-13-19-21-22-25)12-16(17)18(27)24-10-2-1-4-14(24)7-11-23-9-3-8-20-23/h3,5-6,8-9,12-14,26H,1-2,4,7,10-11H2
• InChIKey: ALBAJMFRPYZWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-4-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-4-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.627156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8543131
• LogD (pH = 7.4): 1.8299341
• Log P: 1.8547711
• Molar Refractivity: 113.5156 cm^3
• Polarizability: 37.69454 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.52
• LOG S: -1.74
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 5