2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide

• ChemBase ID: 537926
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(C/C=C/c1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cn1ncc(cc1=O)N1CCCC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-12-25(15-8-11-19-9-4-3-5-10-19)22(28)18-26-21(27)16-20(17-23-26)24-13-6-7-14-24/h3-5,8-11,16-17H,2,6-7,12-15,18H2,1H3/b11-8+
• InChIKey: RXKHZBQGNNVIEQ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide
• IUPAC Traditional name: 2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide
• Synonyms: 2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.576157
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3402355
• LogD (pH = 7.4): 2.340236
• Log P: 2.340236
• Molar Refractivity: 113.9968 cm^3
• Polarizability: 42.20587 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -4.09
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8