2,7-dimethyl-N-[(1R,2S)-2-phenylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 720489
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-14-12-20-22-19(13-15(2)25(20)24-14)21(26)23-18-11-7-6-10-17(18)16-8-4-3-5-9-16/h3-5,8-9,12-13,17-18H,6-7,10-11H2,1-2H3,(H,23,26)/t17-,18+/m0/s1
• InChIKey: MHTHLZDATKJZMW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethyl-N-[(1R,2S)-2-phenylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2,7-dimethyl-N-[(1R,2S)-2-phenylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 2,7-dimethyl-N-[(1R*,2S*)-2-phenylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.7419279
• LogD (pH = 7.4): 3.7421157
• Log P: 3.7421181
• Molar Refractivity: 112.6987 cm^3
• Polarizability: 38.665195 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.268812
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.85
• LOG S: -5.03
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3