N-({1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 478636
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccs1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C17H20N4O4S/c22-14-7-12(16(24)20-19-14)8-15(23)21-5-1-3-11(10-21)9-18-17(25)13-4-2-6-26-13/h2,4,6-7,11H,1,3,5,8-10H2,(H,18,25)(H,19,22)(H,20,24)
• InChIKey: YNBHYDLFWJLFEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-({1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.401297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.75444096
• LogD (pH = 7.4): -0.7548194
• Log P: -0.754436
• Molar Refractivity: 95.9957 cm^3
• Polarizability: 36.009182 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.45
• LOG S: -2.33
• Polar Surface Area: 115.13 Å^2
• Rotatable Bonds: 5