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

• ChemBase ID: 486838
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CNC(=O)c1[nH]nc(c1)c1ccccc1O)/CCC=C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)7-6-8-15(3)11-12-21-20(25)18-13-17(22-23-18)16-9-4-5-10-19(16)24/h4-5,7,9-11,13,24H,6,8,12H2,1-3H3,(H,21,25)(H,22,23)/b15-11+
• InChIKey: UNURBBXWFXQSGV-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.814712
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.022001
• LogD (pH = 7.4): 4.005978
• Log P: 4.022218
• Molar Refractivity: 103.2639 cm^3
• Polarizability: 39.486477 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.24
• LOG S: -3.86
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7