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

• ChemBase ID: 532844
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H25N5O3/c1-12(2)6-15-8-16(21-26-15)18(25)19-9-13-4-5-23(11-13)14-7-17(24)22(3)20-10-14/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,25)
• InChIKey: CMZSOAGYDHMOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-isobutyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.408806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74818075
• LogD (pH = 7.4): 0.74817747
• Log P: 0.7481813
• Molar Refractivity: 100.0594 cm^3
• Polarizability: 36.303596 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -3.18
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 6