N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 459237
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1n[nH]c(c1)C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)5-7-22-8-6-18-17(24)15(22)10-16(23)21(4)11-14-9-13(3)19-20-14/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,24)(H,19,20)
• InChIKey: IXTJUAWOKLKMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.938677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5114387
• LogD (pH = 7.4): 0.09097496
• Log P: 0.40133157
• 摩尔折射率: 94.3172 cm^3
• 极化性: 36.066776 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -1.55
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6