N-{1-[({[1-(4-methoxyphenyl)cyclopentyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase ID: 532017
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)Cn1ncc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-32-22-11-9-20(10-12-22)25(13-5-6-14-25)18-26-23(30)17-29-16-21(15-27-29)28-24(31)19-7-3-2-4-8-19/h2-4,7-12,15-16H,5-6,13-14,17-18H2,1H3,(H,26,30)(H,28,31)
• InChIKey: PYVBLTBUKQOXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[({[1-(4-methoxyphenyl)cyclopentyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC Traditional name: N-{1-[({[1-(4-methoxyphenyl)cyclopentyl]methyl}carbamoyl)methyl]pyrazol-4-yl}benzamide
• Synonyms: N-{1-[2-({[1-(4-methoxyphenyl)cyclopentyl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4115386
• LogD (pH = 7.4): 3.4115553
• Log P: 3.4115555
• Molar Refractivity: 135.3987 cm^3
• Polarizability: 47.067455 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: 5
• H Donor: 2
• Log P: 3.85
• LOG S: -5.51
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7