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

• ChemBase ID: 835052
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1nccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCn1cccn1
• InChI: InChI=1S/C20H25N5O2/c26-19(21-7-10-24-9-3-6-23-24)14-18-20(27)22-8-11-25(18)17-12-15-4-1-2-5-16(15)13-17/h1-6,9,17-18H,7-8,10-14H2,(H,21,26)(H,22,27)
• InChIKey: FFHKCMVADNXVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0806649
• LogD (pH = 7.4): 0.39563128
• Log P: 0.5994179
• Molar Refractivity: 113.4106 cm^3
• Polarizability: 39.325516 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: 1.64
• LOG S: -2.17
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6