2-methyl-N-[1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 832932
• Molecular Formular: C23H30N6O
• Molecular Mass: 406.5239
• Monoisotopic Mass: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C(C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H30N6O/c1-17(2)28-16-19(14-25-28)15-27-12-9-20(10-13-27)29-22(8-11-24-29)26-23(30)21-7-5-4-6-18(21)3/h4-8,11,14,16-17,20H,9-10,12-13,15H2,1-3H3,(H,26,30)
• InChIKey: FMBNDKKHBRLVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: N-(2-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• Synonyms: N-(1-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7227523
• LogD (pH = 7.4): 2.4642706
• Log P: 3.0482254
• Molar Refractivity: 142.9239 cm^3
• Polarizability: 45.120567 Å^3
• Polar Surface Area: 67.98 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: 2.13
• LOG S: -5.72
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5