3-cyclohexyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 462098
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H25N5O/c1-2-15-18-8-10-22(15)11-9-19-17(23)14-12-20-21-16(14)13-6-4-3-5-7-13/h8,10,12-13H,2-7,9,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: NKPPZPIEDBSTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[2-(2-ethylimidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.333157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3340541
• LogD (pH = 7.4): 2.131898
• Log P: 2.327146
• Molar Refractivity: 90.5223 cm^3
• Polarizability: 33.920483 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.54
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6