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

• ChemBase编号: 494603
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1n(c(cc1CNC(=O)CC1C(=O)NCCN1CCC(C)C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1nn(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)19-11-14-9-13(3)21(4)20-14/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,24)(H,19,23)
• InChIKey: UTJTVLOUVKKEGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.815212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5963387
• LogD (pH = 7.4): -0.0011220614
• Log P: 0.30133158
• 摩尔折射率: 104.6365 cm^3
• 极化性: 35.98771 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.53
• LOG S: -2.0
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6