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

• ChemBase ID: 736068
• Molecular Formular: C21H23N5OS
• Molecular Mass: 393.50522
• Monoisotopic Mass: 393.16233138
• SMILES: n1(c(nnc1CNC(=O)CCC=C)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: C=CCCC(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C21H23N5OS/c1-2-3-9-20(27)23-14-19-24-25-21(28-16-18-10-12-22-13-11-18)26(19)15-17-7-5-4-6-8-17/h2,4-8,10-13H,1,3,9,14-16H2,(H,23,27)
• InChIKey: PVAAXEXNBCWHAN-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)pent-4-enamide
• IUPAC Traditional name: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)pent-4-enamide
• Synonyms: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.261133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7495236
• LogD (pH = 7.4): 2.85977
• Log P: 2.86143
• Molar Refractivity: 114.5926 cm^3
• Polarizability: 43.23876 Å^3
• Polar Surface Area: 72.7 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: 0.86
• LOG S: -4.61
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 10