N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 464647
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1c(N2CC(CNC(=O)CCCc3c[nH]nc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(NCC1CCN(C1)c1cnn(c(=O)c1)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H24N6O2/c1-22-17(25)7-15(11-21-22)23-6-5-14(12-23)8-18-16(24)4-2-3-13-9-19-20-10-13/h7,9-11,14H,2-6,8,12H2,1H3,(H,18,24)(H,19,20)
• InChIKey: LHVAPMKMPOMJEY-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-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.294106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28254443
• LogD (pH = 7.4): -0.2824011
• Log P: -0.28239924
• Molar Refractivity: 97.1069 cm^3
• Polarizability: 35.53934 Å^3
• Polar Surface Area: 93.69 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: -0.86
• LOG S: -2.29
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7