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

• ChemBase ID: 726363
• Molecular Formular: C24H35N5O2S
• Molecular Mass: 457.632
• Monoisotopic Mass: 457.25114639
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)C1CCCC1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C24H35N5O2S/c1-28-21(26-27-24(28)32-18-15-29-13-16-31-17-14-29)11-12-25-23(30)22(20-9-5-6-10-20)19-7-3-2-4-8-19/h2-4,7-8,20,22H,5-6,9-18H2,1H3,(H,25,30)
• InChIKey: HXYPKTLJIGLZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.369535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0111446
• LogD (pH = 7.4): 2.7355163
• Log P: 2.7600455
• Molar Refractivity: 131.4441 cm^3
• Polarizability: 50.282215 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -5.17
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 10