N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase ID: 472752
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1ncc(nc1)C
• InChI: InChI=1S/C17H22N6O/c1-3-23-12-15(8-21-23)11-22-5-4-14(10-22)7-20-17(24)16-9-18-13(2)6-19-16/h3,6,8-9,12,14H,1,4-5,7,10-11H2,2H3,(H,20,24)
• InChIKey: QIOGDABBHOBZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-({1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• Synonyms: 5-methyl-N-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.735999
• LogD (pH = 7.4): -0.96219736
• Log P: -0.12915967
• Molar Refractivity: 102.7163 cm^3
• Polarizability: 34.910137 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -1.99
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6