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

• ChemBase ID: 492418
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C14H19N5O2/c1-9-11(14(21)18-17-9)7-12(20)19-6-2-3-10(8-19)13-15-4-5-16-13/h4-5,10H,2-3,6-8H2,1H3,(H,15,16)(H2,17,18,21)
• InChIKey: ANJGZINBFDHMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9335675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7718421
• LogD (pH = 7.4): -1.1641092
• Log P: -1.1595857
• Molar Refractivity: 88.7375 cm^3
• Polarizability: 29.30357 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.23
• LOG S: -2.82
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 3