2,5,7-trimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 723785
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12n(nc(c1C(=O)N[C@@H]1CC[C@@H](n3cnnc3)CC1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1)c(n2)C
• InChI: InChI=1S/C18H23N7O/c1-11-8-12(2)25-17(21-11)16(13(3)23-25)18(26)22-14-4-6-15(7-5-14)24-9-19-20-10-24/h8-10,14-15H,4-7H2,1-3H3,(H,22,26)/t14-,15-
• InChIKey: CBKMNZWLUBRMBV-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 2,5,7-trimethyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 2,5,7-trimethyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.007534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23840515
• LogD (pH = 7.4): 0.238715
• Log P: 0.23871991
• Molar Refractivity: 110.6295 cm^3
• Polarizability: 36.328026 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.22
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 3