2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 836529
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H24N6OS/c1-2-15-19-17(21-20-15)25-13-16(24)23-9-3-8-22(10-11-23)12-14-4-6-18-7-5-14/h4-7H,2-3,8-13H2,1H3,(H,19,20,21)
• InChIKey: RMYIHCXYNXIDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.29
• LOG S: -1.63
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.2661174
• LogD (pH = 7.4): 1.1445662
• Log P: 1.1498127
• Molar Refractivity: 101.622 cm^3
• Polarizability: 38.369728 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.280121
• H Acceptors: 5
• H Donor: 1