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

• ChemBase ID: 320003
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c12n(nc(c1)C(=O)N1CC(CCc3c(C)cccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H28N4O/c1-16-7-4-5-9-20(16)11-10-19-8-6-12-26(15-19)23(28)21-14-22-24-17(2)13-18(3)27(22)25-21/h4-5,7,9,13-14,19H,6,8,10-12,15H2,1-3H3
• InChIKey: ZXQUDNDZGQBJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.419444
• LogD (pH = 7.4): 4.4194484
• Log P: 4.4194484
• Molar Refractivity: 122.9664 cm^3
• Polarizability: 42.20032 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -4.83
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 4