2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]acetamide

• ChemBase ID: 535621
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H19N5O2S/c25-18(22-15-5-3-4-14(8-15)17-12-27-13-20-17)11-24-19(26)9-16(10-21-24)23-6-1-2-7-23/h3-5,8-10,12-13H,1-2,6-7,11H2,(H,22,25)
• InChIKey: PBWWTKAIWPRQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]acetamide
• IUPAC Traditional name: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[3-(1,3-thiazol-4-yl)phenyl]acetamide
• Synonyms: 2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]-N-[3-(1,3-thiazol-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.684858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6122102
• LogD (pH = 7.4): 1.6122543
• Log P: 1.6122775
• Molar Refractivity: 106.4273 cm^3
• Polarizability: 40.041767 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.98
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5