4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 569815
• Molecular Formular: C15H22ClN3O
• Molecular Mass: 295.80768
• Monoisotopic Mass: 295.14514002
• SMILES: c1(n(ncc1Cl)C)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1c(Cl)cnn1C)/CCC=C(C)C
• InChI: InChI=1S/C15H22ClN3O/c1-11(2)6-5-7-12(3)8-9-17-15(20)14-13(16)10-18-19(14)4/h6,8,10H,5,7,9H2,1-4H3,(H,17,20)/b12-8+
• InChIKey: DEODRIAMVKVNGR-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-methylpyrazole-3-carboxamide
• Synonyms: 4-chloro-N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.317535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0204263
• LogD (pH = 7.4): 3.020428
• Log P: 3.0204284
• Molar Refractivity: 96.5396 cm^3
• Polarizability: 31.587748 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -3.98
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6