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

• ChemBase ID: 739545
• Molecular Formular: C24H22ClN5O3
• Molecular Mass: 463.91618
• Monoisotopic Mass: 463.14111727
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C24H22ClN5O3/c1-16-19(15-27-30(16)23-26-11-8-20(28-23)21-3-2-14-33-21)22(31)29-12-9-24(32,10-13-29)17-4-6-18(25)7-5-17/h2-8,11,14-15,32H,9-10,12-13H2,1H3
• InChIKey: WJDQWARQEKBKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.975553
• LogD (pH = 7.4): 2.9755619
• Log P: 2.975562
• Molar Refractivity: 125.2379 cm^3
• Polarizability: 47.954945 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.55
• LOG S: -7.05
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4