1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(2-methylphenyl)piperidine

• ChemBase ID: 473672
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12n(nc(c1)C(=O)N1CC(c3c(C)cccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O/c1-14-7-4-5-9-18(14)17-8-6-10-24(13-17)21(26)19-12-20-22-15(2)11-16(3)25(20)23-19/h4-5,7,9,11-12,17H,6,8,10,13H2,1-3H3
• InChIKey: UNFOQQJYPUHRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(2-methylphenyl)piperidine
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(2-methylphenyl)piperidine
• Synonyms: 5,7-dimethyl-2-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5303068
• LogD (pH = 7.4): 3.530311
• Log P: 3.530311
• Molar Refractivity: 113.7644 cm^3
• Polarizability: 38.591187 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.85
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 2