N-{1-[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide

• ChemBase ID: 318646
• Molecular Formular: C24H33N5O3S
• Molecular Mass: 471.61552
• Monoisotopic Mass: 471.23041094
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)CSc1ccccc1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C24H33N5O3S/c30-22(25-19-24(9-5-2-6-10-24)28-11-13-32-14-12-28)17-29-16-20(15-26-29)27-23(31)18-33-21-7-3-1-4-8-21/h1,3-4,7-8,15-16H,2,5-6,9-14,17-19H2,(H,25,30)(H,27,31)
• InChIKey: SMSLVRMVTKIOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-{1-[({[1-(morpholin-4-yl)cyclohexyl]methyl}carbamoyl)methyl]pyrazol-4-yl}-2-(phenylsulfanyl)acetamide
• Synonyms: N-{1-[2-({[1-(4-morpholinyl)cyclohexyl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.537693
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19632897
• LogD (pH = 7.4): 1.7689085
• Log P: 2.0481744
• Molar Refractivity: 143.0307 cm^3
• Polarizability: 50.57794 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.4
• LOG S: -4.08
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 9