2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase ID: 679915
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n1(ncc(c1)CNC(=O)CC1N(C2CCCC2)CCNC1=O)c1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O2/c1-16-6-2-5-9-19(16)27-15-17(14-25-27)13-24-21(28)12-20-22(29)23-10-11-26(20)18-7-3-4-8-18/h2,5-6,9,14-15,18,20H,3-4,7-8,10-13H2,1H3,(H,23,29)(H,24,28)
• InChIKey: GLVCNGJKBPQBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}acetamide
• Synonyms: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.004459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05930006
• LogD (pH = 7.4): 1.5794144
• Log P: 1.935462
• Molar Refractivity: 112.4995 cm^3
• Polarizability: 43.749416 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.03
• LOG S: -3.06
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6