N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-phenylpentanamide

• ChemBase ID: 570954
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1c(N2CC(CNC(=O)CCCCc3ccccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24-21(27)13-19(15-23-24)25-12-11-18(16-25)14-22-20(26)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,15,18H,5-6,9-12,14,16H2,1H3,(H,22,26)
• InChIKey: RYMIBGNYTHGNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-phenylpentanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-phenylpentanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.941138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.857984
• LogD (pH = 7.4): 1.8579854
• Log P: 1.8579855
• Molar Refractivity: 108.0205 cm^3
• Polarizability: 40.457355 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.17
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8