(3R)-1-{4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-ol

• ChemBase ID: 658044
• Molecular Formular: C17H16ClN5O
• Molecular Mass: 341.79484
• Monoisotopic Mass: 341.10433784
• SMILES: c1(cn(nc1)c1ccc(cc1)Cl)c1nc(N2C[C@@H](CC2)O)ncc1
• Canonical SMILES: O[C@@H]1CCN(C1)c1nccc(n1)c1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O/c18-13-1-3-14(4-2-13)23-10-12(9-20-23)16-5-7-19-17(21-16)22-8-6-15(24)11-22/h1-5,7,9-10,15,24H,6,8,11H2/t15-/m1/s1
• InChIKey: JMJFTDQMAQFEQJ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-{4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-{4-[1-(4-chlorophenyl)pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-ol
• Synonyms: (3R)-1-{4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8161914
• LogD (pH = 7.4): 2.8175862
• Log P: 2.817604
• Molar Refractivity: 93.8865 cm^3
• Polarizability: 36.818695 Å^3
• Polar Surface Area: 67.07 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: 2.91
• LOG S: -4.18
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3