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

• ChemBase ID: 852863
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: c1c(N2CC(CNC(=O)CCC3(CC3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCC1(C)CC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H26N4O2/c1-17(6-7-17)5-3-15(22)18-10-13-4-8-21(12-13)14-9-16(23)20(2)19-11-14/h9,11,13H,3-8,10,12H2,1-2H3,(H,18,22)
• InChIKey: PWMCAZWXEYNVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.872514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40295136
• LogD (pH = 7.4): 0.4029531
• Log P: 0.40295312
• Molar Refractivity: 90.546 cm^3
• Polarizability: 33.910946 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: 0.39
• LOG S: -1.85
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6