N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 594550
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C1(CCCC1)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C21H24N4O/c1-15-10-16(2)12-17(11-15)21(6-3-4-7-21)14-23-20(26)18-13-19-22-8-5-9-25(19)24-18/h5,8-13H,3-4,6-7,14H2,1-2H3,(H,23,26)
• InChIKey: PTXXESIAKVLMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3215013
• LogD (pH = 7.4): 4.3215013
• Log P: 4.3215017
• Molar Refractivity: 113.0962 cm^3
• Polarizability: 38.6698 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -4.69
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 4