3-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-indazole

• ChemBase ID: 574341
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c24-18(16-9-3-4-10-20-16)13-6-5-11-23(12-13)19(25)17-14-7-1-2-8-15(14)21-22-17/h1-4,7-10,13H,5-6,11-12H2,(H,21,22)
• InChIKey: GQAHECMHKFRKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-indazole
• Synonyms: [1-(1H-indazol-3-ylcarbonyl)piperidin-3-yl](pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1309779
• LogD (pH = 7.4): 2.130904
• Log P: 2.1315856
• Molar Refractivity: 94.089 cm^3
• Polarizability: 36.558178 Å^3
• Polar Surface Area: 78.95 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: 0.97
• LOG S: -2.47
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3