N-(1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 583993
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O2/c1-16-2-4-17(5-3-16)6-9-21(27)25-14-11-19(12-15-25)26-20(10-13-23-26)24-22(28)18-7-8-18/h2-5,10,13,18-19H,6-9,11-12,14-15H2,1H3,(H,24,28)
• InChIKey: NFCMNPNUDQBBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(2-{1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• Synonyms: N-(1-{1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5538595
• LogD (pH = 7.4): 2.5539324
• Log P: 2.5539339
• Molar Refractivity: 120.5633 cm^3
• Polarizability: 41.543804 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -6.33
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6