3-phenyl-N-(1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 399638
• Molecular Formular: C24H30N6O2
• Molecular Mass: 434.534
• Monoisotopic Mass: 434.24302423
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCc4ccccc4)ccn3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cnn(c1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C24H30N6O2/c1-18(2)29-17-20(16-26-29)24(32)28-14-11-21(12-15-28)30-22(10-13-25-30)27-23(31)9-8-19-6-4-3-5-7-19/h3-7,10,13,16-18,21H,8-9,11-12,14-15H2,1-2H3,(H,27,31)
• InChIKey: CSUDYYOGJKGZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-(1-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: N-{2-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• Synonyms: N-(1-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.316047
• LogD (pH = 7.4): 2.3161323
• Log P: 2.3161337
• Molar Refractivity: 146.8642 cm^3
• Polarizability: 46.626053 Å^3
• Polar Surface Area: 85.05 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: 1.72
• LOG S: -7.44
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6