N'-cyclopentyl-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}butanediamide

• ChemBase ID: 473592
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(ncc(c1)CNC(=O)CCC(=O)NC1CCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-27-18-9-5-4-8-17(18)24-14-15(13-22-24)12-21-19(25)10-11-20(26)23-16-6-2-3-7-16/h4-5,8-9,13-14,16H,2-3,6-7,10-12H2,1H3,(H,21,25)(H,23,26)
• InChIKey: BWWHSTBWDVSRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyclopentyl-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}butanediamide
• IUPAC Traditional name: N'-cyclopentyl-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}succinamide
• Synonyms: N-cyclopentyl-N'-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.116411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4422764
• LogD (pH = 7.4): 1.4423058
• Log P: 1.4423062
• Molar Refractivity: 102.8255 cm^3
• Polarizability: 40.030834 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.81
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8