4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 579153
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H23N5O2/c1-3-11-9-17-19-15(11)12-4-6-21(7-5-12)14(22)8-13-10(2)18-20-16(13)23/h9,12H,3-8H2,1-2H3,(H,17,19)(H2,18,20,23)
• InChIKey: HTMUYRDMOBKHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2-dihydropyrazol-3-one
• Synonyms: 4-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9188967
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07075036
• LogD (pH = 7.4): -0.17615046
• Log P: -0.06905921
• Molar Refractivity: 99.7695 cm^3
• Polarizability: 32.88701 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.91
• LOG S: -3.15
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 4