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

• ChemBase ID: 843632
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c12n(nc(c1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c1-9-5-10(2)21-15(18-9)6-14(19-21)16(22)20-7-12(11-3-4-11)13(8-20)17(23)24/h5-6,11-13H,3-4,7-8H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: DBQWFKIBBVVDFS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5678566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8417157
• LogD (pH = 7.4): -2.2690918
• Log P: 1.085031
• Molar Refractivity: 97.4605 cm^3
• Polarizability: 32.620975 Å^3
• Polar Surface Area: 87.8 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -2.83
• Polar Surface Area: 87.8 Å^2