6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 768776
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(n2nccc2)C1
• Canonical SMILES: O=C(c1ccc(nc1)N1CC(C1)n1cccn1)NCCCc1ccccn1
• InChI: InChI=1S/C20H22N6O/c27-20(22-10-3-6-17-5-1-2-9-21-17)16-7-8-19(23-13-16)25-14-18(15-25)26-12-4-11-24-26/h1-2,4-5,7-9,11-13,18H,3,6,10,14-15H2,(H,22,27)
• InChIKey: LAOMCFZWNSSTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(pyrazol-1-yl)azetidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[3-(1H-pyrazol-1-yl)azetidin-1-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.634034
• LogD (pH = 7.4): 1.7623745
• Log P: 1.7641608
• Molar Refractivity: 114.6998 cm^3
• Polarizability: 38.743774 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -1.47
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7