N-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl}acetamide

• ChemBase ID: 840157
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(NC(=O)C)ccs2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1sccc1NC(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-4-22-15(19-20(3)17(22)25)12-6-5-8-21(10-12)16(24)14-13(7-9-26-14)18-11(2)23/h7,9,12H,4-6,8,10H2,1-3H3,(H,18,23)
• InChIKey: HNVLRWDJHJLITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl}acetamide
• IUPAC Traditional name: N-{2-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]thiophen-3-yl}acetamide
• Synonyms: N-(2-{[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7684953
• LogD (pH = 7.4): 1.7684867
• Log P: 1.7684954
• Molar Refractivity: 99.9745 cm^3
• Polarizability: 36.863876 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.43
• LOG S: -2.9
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 4