2-(4-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-ol

• ChemBase ID: 767639
• Molecular Formular: C23H24N6O3
• Molecular Mass: 432.47506
• Monoisotopic Mass: 432.19098866
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H24N6O3/c1-16-18(22(31)28-10-8-27(9-11-28)12-13-30)15-25-29(16)23-24-7-6-19(26-23)21-14-17-4-2-3-5-20(17)32-21/h2-7,14-15,30H,8-13H2,1H3
• InChIKey: VOFZAUGPHYZBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperazin-1-yl)ethanol
• Synonyms: 2-[4-({1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-1-piperazinyl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.33
• LOG S: -3.98
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 8

JChem

• LogD (pH = 5.5): 0.4849932
• LogD (pH = 7.4): 1.5223036
• Log P: 1.5811116
• Molar Refractivity: 120.8767 cm^3
• Polarizability: 47.365574 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.593097
• H Acceptors: 6
• H Donor: 1