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

• ChemBase ID: 860343
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: c1(n(nc(c1)C)C)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1cc(nn1C)C)/CCC=C(C)C
• InChI: InChI=1S/C16H25N3O/c1-12(2)7-6-8-13(3)9-10-17-16(20)15-11-14(4)18-19(15)5/h7,9,11H,6,8,10H2,1-5H3,(H,17,20)/b13-9+
• InChIKey: WXYBSKPUGAGDNU-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5476296
• LogD (pH = 7.4): 2.5477524
• Log P: 2.5477538
• Molar Refractivity: 96.3263 cm^3
• Polarizability: 31.430994 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: 3.01
• LOG S: -3.78
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6