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

• ChemBase ID: 576128
• Molecular Formular: C21H27N7O
• Molecular Mass: 393.48538
• Monoisotopic Mass: 393.22770852
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCn1nccc1)C)NC(=O)c1cnccc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)c1cccnc1)CCn1cccn1
• InChI: InChI=1S/C21H27N7O/c1-17(6-15-27-12-3-10-23-27)26-13-7-19(8-14-26)28-20(5-11-24-28)25-21(29)18-4-2-9-22-16-18/h2-5,9-12,16-17,19H,6-8,13-15H2,1H3,(H,25,29)
• InChIKey: ULJDDTOMFMCHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.002432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2496948
• LogD (pH = 7.4): -0.85341686
• Log P: 1.0975311
• Molar Refractivity: 135.319 cm^3
• Polarizability: 42.468075 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.0
• LOG S: -4.26
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 7