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

• ChemBase ID: 593466
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCc1ncccc1)C
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C16H21N5OS/c1-3-4-8-15(22)18-11-9-14-19-20-16(21(14)2)23-12-13-7-5-6-10-17-13/h3,5-7,10H,1,4,8-9,11-12H2,2H3,(H,18,22)
• InChIKey: PHDNFJHDASZVBJ-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)pent-4-enamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)pent-4-enamide
• Synonyms: N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2240455
• LogD (pH = 7.4): 1.2475765
• Log P: 1.2478855
• Molar Refractivity: 94.2556 cm^3
• Polarizability: 35.493034 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: -0.86
• LOG S: -4.79
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9