N-(2-chloro-3,5-difluorophenyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase ID: 657795
• Molecular Formular: C16H16ClF2N5O2
• Molecular Mass: 383.7803464
• Monoisotopic Mass: 383.0960589
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Nc2c(c(cc(c2)F)F)Cl)CC1)C
• Canonical SMILES: Fc1cc(NC(=O)N2CCN(CC2)c2cnn(c(=O)c2)C)c(c(c1)F)Cl
• InChI: InChI=1S/C16H16ClF2N5O2/c1-22-14(25)8-11(9-20-22)23-2-4-24(5-3-23)16(26)21-13-7-10(18)6-12(19)15(13)17/h6-9H,2-5H2,1H3,(H,21,26)
• InChIKey: PGVAOSBFCMCBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-3,5-difluorophenyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-3,5-difluorophenyl)-4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carboxamide
• Synonyms: N-(2-chloro-3,5-difluorophenyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.473487
• LogD (pH = 7.4): 1.4734601
• Log P: 1.4734879
• Molar Refractivity: 95.2425 cm^3
• Polarizability: 33.97068 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -3.33
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2