4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase ID: 645069
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1nc2n(n1)cccn2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C16H19N7O/c24-15(14-19-16-17-6-1-9-23(16)20-14)21-10-3-13(4-11-21)5-12-22-8-2-7-18-22/h1-2,6-9,13H,3-5,10-12H2
• InChIKey: DDIIBTNBTZDRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 4-[2-(pyrazol-1-yl)ethyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2834333
• LogD (pH = 7.4): 1.2835677
• Log P: 1.2835693
• Molar Refractivity: 112.058 cm^3
• Polarizability: 32.898308 Å^3
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.36
• LOG S: -2.58
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 4