(3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 457609
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: c12n(nc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C19H19N5O3/c1-11-7-12(2)24-17(21-11)8-16(22-24)18(25)23-9-14(15(10-23)19(26)27)13-3-5-20-6-4-13/h3-8,14-15H,9-10H2,1-2H3,(H,26,27)/t14-,15+/m0/s1
• InChIKey: OVMIYNUPIGTXBD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.376202
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.92911696
• LogD (pH = 7.4): -2.4485817
• Log P: -0.36487353
• Molar Refractivity: 108.0512 cm^3
• Polarizability: 36.50373 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.55
• LOG S: -1.4
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 3