N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase ID: 421316
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)c1cnccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-2-18-5-6-19(28-18)15-25-12-8-17(9-13-25)26-20(7-11-23-26)24-21(27)16-4-3-10-22-14-16/h3-7,10-11,14,17H,2,8-9,12-13,15H2,1H3,(H,24,27)
• InChIKey: LODWSMRLHLIICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• Synonyms: N-(1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7402912
• LogD (pH = 7.4): 1.0377064
• Log P: 1.8982189
• Molar Refractivity: 119.7196 cm^3
• Polarizability: 40.68442 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -4.73
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5