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

• ChemBase ID: 694568
• Molecular Formular: C22H21N5OS2
• Molecular Mass: 435.56504
• Monoisotopic Mass: 435.11875232
• SMILES: n1(c(nnc1CNC(=O)Cc1cscc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(Cc1cscc1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C22H21N5OS2/c28-21(12-19-8-11-29-15-19)24-13-20-25-26-22(30-16-18-6-9-23-10-7-18)27(20)14-17-4-2-1-3-5-17/h1-11,15H,12-14,16H2,(H,24,28)
• InChIKey: BSYRBTMNDAIMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.977413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0786202
• LogD (pH = 7.4): 3.1888661
• Log P: 3.1905265
• Molar Refractivity: 122.5473 cm^3
• Polarizability: 46.2009 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: 0.71
• LOG S: -5.32
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9