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

• ChemBase编号: 499556
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.105272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4428247
• LogD (pH = 7.4): 0.9974553
• Log P: 1.179902
• 摩尔折射率: 123.0559 cm^3
• 极化性: 43.00391 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -1.92
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6