2-methoxy-N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 448287
• Molecular Formular: C24H32N6O2
• Molecular Mass: 436.54988
• Monoisotopic Mass: 436.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H32N6O2/c1-17(2)14-18-15-19(28-27-18)16-29-12-9-20(10-13-29)30-23(8-11-25-30)26-24(31)21-6-4-5-7-22(21)32-3/h4-8,11,15,17,20H,9-10,12-14,16H2,1-3H3,(H,26,31)(H,27,28)
• InChIKey: JPTSMEUPLYMYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[2-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: N-(1-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255657
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.363055
• LogD (pH = 7.4): 2.8220468
• Log P: 3.015217
• Molar Refractivity: 138.2636 cm^3
• Polarizability: 47.720985 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.87
• LOG S: -5.48
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6