1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 443448
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCC(Sc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C21H24N4OS/c1-14-5-4-6-18(11-14)27-17-7-9-24(10-8-17)21(26)19-13-16(3)25-20(22-19)12-15(2)23-25/h4-6,11-13,17H,7-10H2,1-3H3
• InChIKey: NDEXMCCFALKGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• Synonyms: 2,7-dimethyl-5-({4-[(3-methylphenyl)thio]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.411523
• LogD (pH = 7.4): 3.4117095
• Log P: 3.411712
• Molar Refractivity: 121.4341 cm^3
• Polarizability: 41.633568 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.6
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3