5-oxo-1-[4-(propan-2-yl)phenyl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase ID: 606957
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c12n(ncc1CNC(=O)C1CN(C(=O)C1)c1ccc(cc1)C(C)C)cccn2
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C21H23N5O2/c1-14(2)15-4-6-18(7-5-15)25-13-16(10-19(25)27)21(28)23-11-17-12-24-26-9-3-8-22-20(17)26/h3-9,12,14,16H,10-11,13H2,1-2H3,(H,23,28)
• InChIKey: UCGATYOGZDOITE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[4-(propan-2-yl)phenyl]-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(4-isopropylphenyl)-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• Synonyms: 1-(4-isopropylphenyl)-5-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.746601
• LogD (pH = 7.4): 1.7466195
• Log P: 1.7466197
• Molar Refractivity: 116.256 cm^3
• Polarizability: 40.155865 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.97
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 5