1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 777366
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCNCC1C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H24N6O2/c1-3-24-13(2)10-15(22-24)18(26)23-9-8-19-12-16(23)17(25)21-11-14-6-4-5-7-20-14/h4-7,10,16,19H,3,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: MUTKHLMZEXWCFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• Synonyms: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.295545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7894306
• LogD (pH = 7.4): -0.366225
• Log P: -0.19966483
• Molar Refractivity: 108.5972 cm^3
• Polarizability: 37.122208 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.1
• LOG S: -0.01
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5