N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide

• ChemBase ID: 461121
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C19H30N6O2/c1-5-25-14(3)17(13(2)22-25)21-16(26)12-24-9-6-15(7-10-24)18(27)19-20-8-11-23(19)4/h8,11,15,18,27H,5-7,9-10,12H2,1-4H3,(H,21,26)
• InChIKey: ROAHTQMNUSGXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}acetamide
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.421066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1778818
• LogD (pH = 7.4): 0.05513554
• Log P: 0.111516416
• Molar Refractivity: 117.8219 cm^3
• Polarizability: 39.799984 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.18
• LOG S: -2.23
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 6