N-[(3S,4R)-4-propyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 617956
• Molecular Formular: C15H21N5O3S
• Molecular Mass: 351.42394
• Monoisotopic Mass: 351.13651056
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C15H21N5O3S/c1-3-5-11-9-19(10-13(11)18-24(2,22)23)15(21)12-8-14-16-6-4-7-20(14)17-12/h4,6-8,11,13,18H,3,5,9-10H2,1-2H3/t11-,13-/m1/s1
• InChIKey: OQTLHFIIHULBMS-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-4-propyl-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.532552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17037578
• LogD (pH = 7.4): 0.17009628
• Log P: 0.17037973
• Molar Refractivity: 99.453 cm^3
• Polarizability: 34.63917 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.98
• LOG S: -2.23
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 4