N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase ID: 763441
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: C1(C(C1)(C)C)(c1sccc1)C(=O)NCCn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H19N3O3S/c1-15(2)10-16(15,11-4-3-9-23-11)14(22)17-7-8-19-13(21)6-5-12(20)18-19/h3-6,9H,7-8,10H2,1-2H3,(H,17,22)(H,18,20)
• InChIKey: XQLZISKHBDVEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-2,2-dimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• Synonyms: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-2,2-dimethyl-1-(2-thienyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.61762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0011374
• LogD (pH = 7.4): 1.0009073
• Log P: 1.0011404
• Molar Refractivity: 86.8505 cm^3
• Polarizability: 33.079144 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.59
• LOG S: -2.13
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 5