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

• ChemBase编号: 382554
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(n(cnn1)CC)CN(C(=O)CC1N(C2Cc3c(C2)cccc3)CCNC1=O)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N6O2/c1-3-26-14-23-24-19(26)13-25(2)20(28)12-18-21(29)22-8-9-27(18)17-10-15-6-4-5-7-16(15)11-17/h4-7,14,17-18H,3,8-13H2,1-2H3,(H,22,29)
• InChIKey: DNWQYNCIFLRLQQ-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-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.954563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.762945
• LogD (pH = 7.4): -0.30177757
• Log P: -0.10728506
• 摩尔折射率: 112.0708 cm^3
• 极化性: 42.062443 Å^3
• 极化表面积: 83.36 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: -0.17
• LOG S: -3.25
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6