N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 418888
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)6-14-7-16(22-21-14)18(26)19-9-13-4-5-24(11-13)15-8-17(25)23(3)20-10-15/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,26)(H,21,22)
• InChIKey: DUEUYOZGSXHYTF-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-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.782373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33165
• LogD (pH = 7.4): 0.3300386
• Log P: 0.33179295
• Molar Refractivity: 102.099 cm^3
• Polarizability: 37.093567 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.93
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6