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

• ChemBase ID: 633998
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2(CC2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1(C)CC1)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-23(13-14-23)22(29)26-16-11-19(12-17-26)27-20(10-15-24-27)25-21(28)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,15,19H,5,8-9,11-14,16-17H2,1H3,(H,25,28)
• InChIKey: NOMAXJFSBCYSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: N-(1-{1-[(1-methylcyclopropyl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.04102
• LogD (pH = 7.4): 3.041094
• Log P: 3.0410955
• Molar Refractivity: 124.6241 cm^3
• Polarizability: 43.461437 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -4.84
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7