N-(1H-1,3-benzodiazol-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 679648
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H15N5O2/c1-19(15(22)12-7-8-14(21)20(2)18-12)9-13-16-10-5-3-4-6-11(10)17-13/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: KPLXVADGXBXLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N,1-dimethyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4862517
• LogD (pH = 7.4): 0.6088141
• Log P: 0.61067986
• Molar Refractivity: 81.5947 cm^3
• Polarizability: 31.549934 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.44
• LOG S: -2.99
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 3