5-(dimethylamino)-2-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 818192
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H21FN4O2/c1-21(2)15-10-17(24)23(20-11-15)12-18(25)22-9-3-4-16(22)13-5-7-14(19)8-6-13/h5-8,10-11,16H,3-4,9,12H2,1-2H3
• InChIKey: MXLSRWXREZAIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-{2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5377655
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0534587
• LogD (pH = 7.4): 1.0534588
• Log P: 1.0534588
• Molar Refractivity: 94.2922 cm^3
• Polarizability: 34.711227 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.13
• LOG S: -2.91
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4