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

• ChemBase ID: 708970
• Molecular Formular: C23H27N5OS
• Molecular Mass: 421.55838
• Monoisotopic Mass: 421.19363151
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)C1CCCC1)SCc1ncccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C23H27N5OS/c1-28-20(26-27-23(28)30-16-19-13-7-8-14-24-19)15-25-22(29)21(18-11-5-6-12-18)17-9-3-2-4-10-17/h2-4,7-10,13-14,18,21H,5-6,11-12,15-16H2,1H3,(H,25,29)
• InChIKey: XNNCHVIWFXHQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2356977
• LogD (pH = 7.4): 3.2592032
• Log P: 3.259513
• Molar Refractivity: 121.529 cm^3
• Polarizability: 46.43418 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -6.79
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8