(3S,4S)-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 352099
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n12c(N3C[C@@H]([C@H](C3)O)N3CCCC3)cc(nc1cc(n2)C)c1ccccc1
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)c1ccccc1)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-15-11-20-22-17(16-7-3-2-4-8-16)12-21(26(20)23-15)25-13-18(19(27)14-25)24-9-5-6-10-24/h2-4,7-8,11-12,18-19,27H,5-6,9-10,13-14H2,1H3/t18-,19-/m0/s1
• InChIKey: DUJLNWPENKPESU-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4644977
• LogD (pH = 7.4): 1.1626378
• Log P: 2.6971025
• Molar Refractivity: 116.035 cm^3
• Polarizability: 41.66726 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -2.57
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3