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

• ChemBase ID: 819964
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C21H21N7O/c29-20(19-24-21-22-9-5-11-28(21)26-19)27-10-4-8-16(14-27)18-17(13-23-25-18)12-15-6-2-1-3-7-15/h1-3,5-7,9,11,13,16H,4,8,10,12,14H2,(H,23,25)
• InChIKey: GJIPZZKLXAZTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8298447
• LogD (pH = 7.4): 2.8299637
• Log P: 2.829965
• Molar Refractivity: 122.2035 cm^3
• Polarizability: 40.61468 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -3.2
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4