N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 767630
• Molecular Formular: C10H13N5O2
• Molecular Mass: 235.24252
• Monoisotopic Mass: 235.10692468
• SMILES: N1=C(C(=O)N(Cc2ncc[nH]2)C)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C10H13N5O2/c1-15(6-8-11-4-5-12-8)10(17)7-2-3-9(16)14-13-7/h4-5H,2-3,6H2,1H3,(H,11,12)(H,14,16)
• InChIKey: YPVUMKDAIBDZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.597546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7733684
• LogD (pH = 7.4): -1.1678555
• Log P: -1.1431264
• Molar Refractivity: 59.6723 cm^3
• Polarizability: 22.543995 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.76
• LOG S: 0.13
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3