3-methyl-N-[1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide

• ChemBase ID: 516347
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(n2nccc2)cc1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C23H30N6O/c1-18(2)16-23(30)26-22-8-12-25-29(22)21-9-14-27(15-10-21)17-19-4-6-20(7-5-19)28-13-3-11-24-28/h3-8,11-13,18,21H,9-10,14-17H2,1-2H3,(H,26,30)
• InChIKey: NGHXIGIDVFRANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[1-(1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]butanamide
• IUPAC Traditional name: 3-methyl-N-[2-(1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]butanamide
• Synonyms: 3-methyl-N-(1-{1-[4-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01768421
• LogD (pH = 7.4): 1.69205
• Log P: 2.9973285
• Molar Refractivity: 131.2796 cm^3
• Polarizability: 45.980648 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.04
• LOG S: -6.07
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6