N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(2-methylpropyl)benzamide

• ChemBase ID: 859393
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1c(N2CC(CNC(=O)c3ccc(cc3)CC(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)10-16-4-6-18(7-5-16)21(27)22-12-17-8-9-25(14-17)19-11-20(26)24(3)23-13-19/h4-7,11,13,15,17H,8-10,12,14H2,1-3H3,(H,22,27)
• InChIKey: PSFIOHDXQGUFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(2-methylpropyl)benzamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(2-methylpropyl)benzamide
• Synonyms: 4-isobutyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.197951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2336907
• LogD (pH = 7.4): 2.233692
• Log P: 2.233692
• Molar Refractivity: 108.9579 cm^3
• Polarizability: 40.238342 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.77
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6