4-(4-ethyl-1H-pyrazol-5-yl)-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 763019
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1nnc2n1ccc(n2)C
• InChI: InChI=1S/C17H21N7O/c1-3-12-10-18-20-14(12)13-5-7-23(8-6-13)16(25)15-21-22-17-19-11(2)4-9-24(15)17/h4,9-10,13H,3,5-8H2,1-2H3,(H,18,20)
• InChIKey: DXMZHVYVJZAMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1H-pyrazol-5-yl)-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 4-(4-ethyl-2H-pyrazol-3-yl)-1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.029023282
• LogD (pH = 7.4): 0.02915962
• Log P: 0.029161364
• Molar Refractivity: 98.016 cm^3
• Polarizability: 34.668995 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: 0.83
• LOG S: -2.38
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3