N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1-phenylcyclohexane-1-carboxamide

• ChemBase ID: 435452
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)C1(c2ccccc2)CCCCC1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18(21-17-26-28(19(21)2)22-13-7-10-16-25-22)27-23(29)24(14-8-4-9-15-24)20-11-5-3-6-12-20/h3,5-7,10-13,16-18H,4,8-9,14-15H2,1-2H3,(H,27,29)
• InChIKey: MOYGXGLYAUXSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.287849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.799794
• LogD (pH = 7.4): 4.7999196
• Log P: 4.7999215
• Molar Refractivity: 115.8602 cm^3
• Polarizability: 44.251163 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.64
• LOG S: -6.46
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5