2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 482339
• 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(CCc2cn(nc2)C)C)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1cnn(c1)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N5O2/c1-25(9-7-16-14-24-26(2)15-16)21(28)13-20-22(29)23-8-10-27(20)19-11-17-5-3-4-6-18(17)12-19/h3-6,14-15,19-20H,7-13H2,1-2H3,(H,23,29)
• InChIKey: YYCOCGGICYUDBS-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-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.089745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66410375
• LogD (pH = 7.4): 0.8234239
• Log P: 1.0345074
• 摩尔折射率: 123.5859 cm^3
• 极化性: 42.92248 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.4
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6