2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 499556
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(CC(=O)N(CCn2nccc2)CC)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)CCn1cccn1
• InChI: InChI=1S/C22H29N5O2/c1-2-25(12-13-26-10-5-8-24-26)21(28)16-20-22(29)23-9-11-27(20)19-14-17-6-3-4-7-18(17)15-19/h3-8,10,19-20H,2,9,11-16H2,1H3,(H,23,29)
• InChIKey: CVNUHNVZDKQDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4428247
• LogD (pH = 7.4): 0.9974553
• Log P: 1.179902
• Molar Refractivity: 123.0559 cm^3
• Polarizability: 43.00391 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -1.92
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6