3-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 699737
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cc3c(nsn3)cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H22N6OS/c1-2-23-16(18-19-17(23)24)10-12-5-7-22(8-6-12)11-13-3-4-14-15(9-13)21-25-20-14/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,19,24)
• InChIKey: IDZCUELTDWSSCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5194025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0051634475
• LogD (pH = 7.4): 1.776816
• Log P: 2.563955
• Molar Refractivity: 98.2073 cm^3
• Polarizability: 38.192104 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -4.47
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5