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

• ChemBase ID: 766435
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1(C(=O)NCC2CN(c3cc(=O)n(nc3)C)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H20N6O2/c1-10-14(18-9-17-10)15(23)16-6-11-3-4-21(8-11)12-5-13(22)20(2)19-7-12/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,16,23)(H,17,18)
• InChIKey: QIEBLMFMPXKRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.965202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6590549
• LogD (pH = 7.4): -1.5251706
• Log P: -1.5229846
• Molar Refractivity: 87.5899 cm^3
• Polarizability: 31.608109 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -2.26
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4