N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 725418
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n[nH]c(c1)COC)Cc1ncccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C18H24N6O3/c1-27-12-15-8-14(22-23-15)10-21-17(25)9-16-18(26)20-6-7-24(16)11-13-4-2-3-5-19-13/h2-5,8,16H,6-7,9-12H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: VFYCVVQRPKJKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.768927
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4165391
• LogD (pH = 7.4): -1.2513623
• Log P: -1.2487735
• Molar Refractivity: 99.2267 cm^3
• Polarizability: 38.191555 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.55
• LOG S: 0.25
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 8