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

• ChemBase ID: 504979
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(sc2)C(=O)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H28N4O2S/c1-15(26)19-12-16(14-28-19)13-24-10-7-18(8-11-24)25-20(6-9-22-25)23-21(27)17-4-2-3-5-17/h6,9,12,14,17-18H,2-5,7-8,10-11,13H2,1H3,(H,23,27)
• InChIKey: BWLAKWOBIJCRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(2-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• Synonyms: N-(1-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.427035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9695625
• LogD (pH = 7.4): 2.4267483
• Log P: 2.618849
• Molar Refractivity: 123.0353 cm^3
• Polarizability: 42.433212 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: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -5.14
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6