2-cyclopentyl-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide

• ChemBase ID: 314031
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)C1CCCC1)SCCOC)C
• Canonical SMILES: COCCSc1nnc(n1C)CCNC(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-25-18(23-24-21(25)28-15-14-27-2)12-13-22-20(26)19(17-10-6-7-11-17)16-8-4-3-5-9-16/h3-5,8-9,17,19H,6-7,10-15H2,1-2H3,(H,22,26)
• InChIKey: YBLCNEWBZHWSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide
• IUPAC Traditional name: 2-cyclopentyl-N-(2-{5-[(2-methoxyethyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide
• Synonyms: 2-cyclopentyl-N-(2-{5-[(2-methoxyethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.354105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.91287
• LogD (pH = 7.4): 2.9129252
• Log P: 2.912926
• Molar Refractivity: 115.394 cm^3
• Polarizability: 43.95997 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -6.05
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9