2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 627009
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(n(cnn1)CCC)CNC(=O)CC1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1N(CCNC1=O)CC=C(C)C
• InChI: InChI=1S/C17H28N6O2/c1-4-7-23-12-20-21-15(23)11-19-16(24)10-14-17(25)18-6-9-22(14)8-5-13(2)3/h5,12,14H,4,6-11H2,1-3H3,(H,18,25)(H,19,24)
• InChIKey: KFJSQSDIRCXYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.398342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5989815
• LogD (pH = 7.4): -0.611338
• Log P: -0.55998254
• 摩尔折射率: 98.4689 cm^3
• 极化性: 36.804432 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.04
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8