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

• ChemBase ID: 699964
• Molecular Formular: C15H21N7O3
• Molecular Mass: 347.37234
• Monoisotopic Mass: 347.17058757
• SMILES: c1(cc([nH]n1)N)C(=O)NCCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H21N7O3/c1-21-14(23)6-10(8-18-21)22-4-5-25-11(9-22)2-3-17-15(24)12-7-13(16)20-19-12/h6-8,11H,2-5,9H2,1H3,(H,17,24)(H3,16,19,20)
• InChIKey: JSZZKSWQKJMLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.792041
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6701018
• LogD (pH = 7.4): -1.6717259
• Log P: -1.6700106
• Molar Refractivity: 93.4951 cm^3
• Polarizability: 33.574192 Å^3
• Polar Surface Area: 128.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.89
• LOG S: -1.43
• Polar Surface Area: 131.16 Å^2
• Rotatable Bonds: 5