3-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 632556
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C19H26N4O/c1-3-14-9-10-16(20-11-14)13-23(2)19(24)17-12-21-22-18(17)15-7-5-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,21,22)
• InChIKey: AGSWLCARVRNYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.186403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3176138
• LogD (pH = 7.4): 3.3658323
• Log P: 3.3665574
• Molar Refractivity: 95.9866 cm^3
• Polarizability: 36.19519 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -2.63
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5