4-(4-chlorophenyl)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol

• ChemBase ID: 728200
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: n12c(nc(cc1N1CCC(CC1)(c1ccc(cc1)Cl)O)C)cc(n2)C
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C19H21ClN4O/c1-13-12-18(24-17(21-13)11-14(2)22-24)23-9-7-19(25,8-10-23)15-3-5-16(20)6-4-15/h3-6,11-12,25H,7-10H2,1-2H3
• InChIKey: WWMPKLJTYZYWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• Synonyms: 4-(4-chlorophenyl)-1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6830134
• LogD (pH = 7.4): 2.683389
• Log P: 2.683394
• Molar Refractivity: 109.6698 cm^3
• Polarizability: 37.603237 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.6
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 2