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

• ChemBase ID: 677161
• Molecular Formular: C15H23N5O3
• Molecular Mass: 321.37482
• Monoisotopic Mass: 321.18008962
• SMILES: c1c(N2CC(CNC(=O)CCCC(=O)N)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCC(=O)N
• InChI: InChI=1S/C15H23N5O3/c1-19-15(23)7-12(9-18-19)20-6-5-11(10-20)8-17-14(22)4-2-3-13(16)21/h7,9,11H,2-6,8,10H2,1H3,(H2,16,21)(H,17,22)
• InChIKey: GAKMMBFIWBYYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8475732
• LogD (pH = 7.4): -1.8475716
• Log P: -1.8475716
• Molar Refractivity: 86.8121 cm^3
• Polarizability: 32.22733 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.51
• LOG S: -0.71
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 7