N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 458068
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C18H29N5O2/c1-14(2)5-9-23-10-7-19-18(25)16(23)11-17(24)21(3)8-6-15-12-20-22(4)13-15/h5,12-13,16H,6-11H2,1-4H3,(H,19,25)
• InChIKey: JUCCVONTCLOKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.140625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80683386
• LogD (pH = 7.4): 0.22502667
• Log P: 0.2829636
• 摩尔折射率: 110.3567 cm^3
• 极化性: 37.659317 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: 1.24
• LOG S: -1.62
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7