4-(4-chlorophenyl)-1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}piperidin-4-ol

• ChemBase ID: 572470
• Molecular Formular: C25H24ClN5O4
• Molecular Mass: 493.94216
• Monoisotopic Mass: 493.15168195
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)COC)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccco1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H24ClN5O4/c1-34-16-21-19(15-28-31(21)24-27-11-8-20(29-24)22-3-2-14-35-22)23(32)30-12-9-25(33,10-13-30)17-4-6-18(26)7-5-17/h2-8,11,14-15,33H,9-10,12-13,16H2,1H3
• InChIKey: SOAXFMDGDSPCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carbonyl}piperidin-4-ol
• Synonyms: 4-(4-chlorophenyl)-1-{[1-[4-(2-furyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963124
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.571777
• LogD (pH = 7.4): 2.5717785
• Log P: 2.5717788
• Molar Refractivity: 131.5328 cm^3
• Polarizability: 50.57728 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.06
• LOG S: -6.62
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 5