4-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 699065
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H19N5O2/c1-2-9-6-16-18-12(9)10-4-3-5-19(8-10)13(20)11-7-15-14(21)17-11/h6-7,10H,2-5,8H2,1H3,(H,16,18)(H2,15,17,21)
• InChIKey: YDBOTMUEGZMUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
• Synonyms: 4-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123379
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.31689557
• LogD (pH = 7.4): 0.30960864
• Log P: 0.3171282
• Molar Refractivity: 79.2364 cm^3
• Polarizability: 29.222021 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: 1.66
• LOG S: -2.73
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 3