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

• ChemBase ID: 640097
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c27-19-15-25(14-18(19)24-11-5-2-6-12-24)21-13-17(16-7-3-1-4-8-16)23-20-9-10-22-26(20)21/h1,3-4,7-10,13,18-19,27H,2,5-6,11-12,14-15H2/t18-,19-/m0/s1
• InChIKey: SKKRIYXHTMTPIC-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(1-piperidinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168569
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.076109566
• LogD (pH = 7.4): 1.5997701
• Log P: 3.010301
• Molar Refractivity: 116.0445 cm^3
• Polarizability: 41.748974 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: 2.12
• LOG S: -2.65
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3