N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 413253
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H26N6O2/c1-24-17(26)10-14(12-21-24)25-8-6-13(7-9-25)11-20-19(27)18-15-4-2-3-5-16(15)22-23-18/h10,12-13H,2-9,11H2,1H3,(H,20,27)(H,22,23)
• InChIKey: WODNAKNTIJJYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.061441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.85350287
• LogD (pH = 7.4): 0.8535072
• Log P: 0.8535082
• Molar Refractivity: 105.695 cm^3
• Polarizability: 38.13759 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: 0.02
• LOG S: -3.23
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4