N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide

• ChemBase ID: 477885
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)CCN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C23H33N5O/c1-18-6-5-9-21(16-18)27-14-12-26(13-15-27)11-10-22(29)25-23-19(2)17-24-28(23)20-7-3-4-8-20/h5-6,9,16-17,20H,3-4,7-8,10-15H2,1-2H3,(H,25,29)
• InChIKey: XZHWYKFQLPMXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-(2-cyclopentyl-4-methylpyrazol-3-yl)-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
• Synonyms: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-3-[4-(3-methylphenyl)-1-piperazinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5352052
• LogD (pH = 7.4): 3.296199
• Log P: 3.976403
• Molar Refractivity: 130.2503 cm^3
• Polarizability: 44.686646 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.5
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6