4-ethyl-3-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 616699
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc3nc(sc3cc2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H21N5O2S/c1-3-23-16(20-21-18(23)25)12-6-8-22(9-7-12)17(24)13-4-5-15-14(10-13)19-11(2)26-15/h4-5,10,12H,3,6-9H2,1-2H3,(H,21,25)
• InChIKey: HKYLDRSFOXXHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8514342
• LogD (pH = 7.4): 1.8512968
• Log P: 1.8516109
• Molar Refractivity: 98.9903 cm^3
• Polarizability: 38.428326 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.69
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3