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

• ChemBase ID: 752600
• Molecular Formular: C25H25N5OS
• Molecular Mass: 443.5639
• Monoisotopic Mass: 443.17798145
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)c1ccccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C25H25N5OS/c1-30-22(28-29-25(30)32-18-21-14-8-9-16-26-21)15-17-27-24(31)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,16,23H,15,17-18H2,1H3,(H,27,31)
• InChIKey: KITWXIMNCVQXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.073738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4494905
• LogD (pH = 7.4): 3.4730213
• Log P: 3.4733303
• Molar Refractivity: 129.774 cm^3
• Polarizability: 49.39411 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -7.28
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9