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

• ChemBase ID: 338696
• Molecular Formular: C25H34N6O
• Molecular Mass: 434.57706
• Monoisotopic Mass: 434.27940974
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C25H34N6O/c1-3-30-19-22(20(2)28-30)18-29-16-13-23(14-17-29)31-24(12-15-26-31)27-25(32)11-7-10-21-8-5-4-6-9-21/h4-6,8-9,12,15,19,23H,3,7,10-11,13-14,16-18H2,1-2H3,(H,27,32)
• InChIKey: NIGFOKNTGDNHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5629292
• LogD (pH = 7.4): 2.3348749
• Log P: 3.1189017
• Molar Refractivity: 151.3088 cm^3
• Polarizability: 48.8256 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -6.54
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 8