2-(2-chloroprop-2-en-1-yl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 403735
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C11H14ClN3O/c1-9(12)8-15-11(16)6-10(7-13-15)14-4-2-3-5-14/h6-7H,1-5,8H2
• InChIKey: TVJLNKAXODTKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroprop-2-en-1-yl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-chloroprop-2-en-1-yl)-5-(pyrrolidin-1-yl)pyridazin-3-one
• Synonyms: 2-(2-chloro-2-propen-1-yl)-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97613657
• LogD (pH = 7.4): 0.9761368
• Log P: 0.9761368
• Molar Refractivity: 65.9717 cm^3
• Polarizability: 23.98775 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.43
• LOG S: -2.17
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3