2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 690499
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H28N6O2/c1-5-17-13(2)22-25(14(17)3)12-18(26)20-9-15-6-7-24(11-15)16-8-19(27)23(4)21-10-16/h8,10,15H,5-7,9,11-12H2,1-4H3,(H,20,26)
• InChIKey: FLNPYSGLOHRXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.331709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07914713
• LogD (pH = 7.4): 0.081268944
• Log P: 0.081296064
• Molar Refractivity: 117.2813 cm^3
• Polarizability: 38.978245 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -2.27
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6