N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide

• ChemBase ID: 401536
• Molecular Formular: C26H29FN4O2S
• Molecular Mass: 480.5974632
• Monoisotopic Mass: 480.19952541
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C26H29FN4O2S/c1-30(25(32)23-10-5-15-34-23)22(16-18-6-2-3-8-20(18)27)17-11-13-31(14-12-17)26(33)24-19-7-4-9-21(19)28-29-24/h2-3,5-6,8,10,15,17,22H,4,7,9,11-14,16H2,1H3,(H,28,29)
• InChIKey: VHLWJSRIYVZPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
• Synonyms: N-{2-(2-fluorophenyl)-1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 4.430012
• Molar Refractivity: 132.5128 cm^3
• Polarizability: 49.017033 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.948037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.430008
• LogD (pH = 7.4): 4.4300117

供应商提供(Chembridge)

• Log P: 3.24
• LOG S: -6.5
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1