3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 862184
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C16H20N4O/c21-16(18-10-12-5-4-8-17-9-12)14-11-19-20-15(14)13-6-2-1-3-7-13/h4-5,8-9,11,13H,1-3,6-7,10H2,(H,18,21)(H,19,20)
• InChIKey: JWHRLRBXVJXOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3131895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.030774
• LogD (pH = 7.4): 2.1018794
• Log P: 2.1034193
• Molar Refractivity: 81.9699 cm^3
• Polarizability: 30.750353 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -2.1
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4