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

• ChemBase ID: 743908
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-2-24-18-14(9-6-10-19-18)11-20-17(23)15-12-21-22-16(15)13-7-4-3-5-8-13/h6,9-10,12-13H,2-5,7-8,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: DOQQNXCKLITGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.312672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8962846
• LogD (pH = 7.4): 2.8964777
• Log P: 2.8970134
• Molar Refractivity: 93.4952 cm^3
• Polarizability: 35.12146 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.62
• LOG S: -4.69
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6