3-methyl-N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 368292
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CCN(C/C(=C/C)/C)CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)CNC(=O)c1[nH]nc(c1)C)\C
• InChI: InChI=1S/C16H26N4O/c1-4-12(2)11-20-7-5-14(6-8-20)10-17-16(21)15-9-13(3)18-19-15/h4,9,14H,5-8,10-11H2,1-3H3,(H,17,21)(H,18,19)/b12-4+
• InChIKey: HIPAKSUOVLSLHD-UUILKARUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-({1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.958727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.034058
• LogD (pH = 7.4): -0.5408237
• Log P: 0.8365129
• Molar Refractivity: 87.5768 cm^3
• Polarizability: 32.55018 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -2.64
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5